NP-MRD: Showing NP-Card for (2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid (NP0301715)

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Record Information

Version

2.0

Created at

2022-09-10 14:50:45 UTC

Updated at

2022-09-10 14:50:46 UTC

NP-MRD ID

NP0301715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid

Description

(2R,3S,4R)-2-{[(2S,3R,4R,5R,6R)-5-{[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on (2R,3S,4R)-2-{[(2S,3R,4R,5R,6R)-5-{[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216502D          

 40 42  0  0  1  0            999 V2000
   -4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102216502D          

 40 42  0  0  1  0            999 V2000
   -4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3722    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    3.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2696    3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    2.5519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0686    1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 10 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  1  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0301715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](CO)O[C@@H](O[C@H]([C@@H](O)[C@H](O)[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)C(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N2O17/c22-7-11(29)10(28)5(2-25)37-20(7)39-17-6(3-26)38-21(16(34)15(17)33)40-18(19(35)36)14(32)13(31)8-12(30)9(27)4(1-24)23-8/h4-18,20-21,23-34H,1-3,22H2,(H,35,36)/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,20+,21+/m1/s1

> <INCHI_KEY>
IZZRXUHORVVNQL-PLIAQDIESA-N

> <FORMULA>
C21H38N2O17

> <MOLECULAR_WEIGHT>
590.532

> <EXACT_MASS>
590.217047772

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.710715015418316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R)-2-{[(2S,3R,4R,5R,6R)-5-{[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid

> <JCHEM_LOGP>
-10.850555908357347

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.170428329037655

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9284417869785804

> <JCHEM_PKA_STRONGEST_BASIC>
8.740774875618685

> <JCHEM_POLAR_SURFACE_AREA>
334.80000000000007

> <JCHEM_REFRACTIVITY>
120.81340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R)-2-{[(2S,3R,4R,5R,6R)-5-{[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  N   UNK     0      -8.002  -1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.162   6.922   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.668   7.242   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.295   8.649   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.826   8.810   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.438   5.908   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.970   5.747   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.408   4.764   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.728   3.257   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   10   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    5   32                                                  
CONECT   32   31                                                            
CONECT   33    3   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    2   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4R)-2-{[(2S,3R,4R,5R,6R)-5-{[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoate	Generator

Chemical Formula

C₂₁H₃₈N₂O₁₇

Average Mass

590.5320 Da

Monoisotopic Mass

590.21705 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](CO)O[C@@H](O[C@H]([C@@H](O)[C@H](O)[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)C(O)=O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H38N2O17/c22-7-11(29)10(28)5(2-25)37-20(7)39-17-6(3-26)38-21(16(34)15(17)33)40-18(19(35)36)14(32)13(31)8-12(30)9(27)4(1-24)23-8/h4-18,20-21,23-34H,1-3,22H2,(H,35,36)/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,20+,21+/m1/s1

InChI Key

IZZRXUHORVVNQL-PLIAQDIESA-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 aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Delta amino acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Short-chain hydroxy acid
Hydroxy fatty acid
Heterocyclic fatty acid
Beta-hydroxy acid
Fatty acyl
Fatty acid
Oxane
Hydroxy acid
Pyrrolidine
1,3-aminoalcohol
Amino acid
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
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	-11	ChemAxon
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	334.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	120.81 m³·mol⁻¹	ChemAxon
Polarizability	55.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162932120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid (NP0301715)

MOL for NP0301715 ((2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid)

3D MOL for NP0301715 ((2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid)

3D SDF for NP0301715 ((2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid)

3D-SDF for NP0301715 ((2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid)

PDB for NP0301715 ((2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid)

3D PDB for NP0301715 ((2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid)

SMILES for NP0301715 ((2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid)

INCHI for NP0301715 ((2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid)

Structure for NP0301715 ((2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid)

3D Structure for NP0301715 ((2r,3s,4r)-2-{[(2s,3r,4r,5r,6r)-5-{[(2s,3s,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid)