NP-MRD: Showing NP-Card for n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine (NP0179158)

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Record Information

Version

2.0

Created at

2022-09-03 17:17:48 UTC

Updated at

2022-09-03 17:17:48 UTC

NP-MRD ID

NP0179158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine

Description

N-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine is found in Streptomyces griseocarneus. Based on a literature review very few articles have been published on N-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032219172D          

 41 43  0  0  0  0            999 V2000
    5.8426   -0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -1.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5919   -6.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -6.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9303   -2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3719   -4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -4.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2842   -2.1233    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
  6  7  1  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  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
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  9 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032219172D          

 41 43  0  0  0  0            999 V2000
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    5.0580   -1.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6221   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -4.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -2.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -4.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -2.1233    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
  6  7  1  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  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1C(O)C(O)C(CO)OC1OC1C(OC2C(O)C(O)C(NC(N)=N)C(O)C2NC(N)=N)OC(CO)C1(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)

> <INCHI_KEY>
OFNXOACBUMGOPC-UHFFFAOYSA-N

> <FORMULA>
C21H39N7O13

> <MOLECULAR_WEIGHT>
597.579

> <EXACT_MASS>
597.260584344

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.28794244585784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine

> <JCHEM_LOGP>
-8.548938056073956

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.054970605630352

> <JCHEM_PKA_STRONGEST_BASIC>
11.55770509804297

> <JCHEM_POLAR_SURFACE_AREA>
351.6600000000001

> <JCHEM_REFRACTIVITY>
151.01439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      10.906  -1.427   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.442  -1.903   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.121  -3.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.657  -3.885   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.512  -2.854   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.477  -6.041   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.851  -7.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.287  -8.532   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.129 -10.100   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.035 -11.346   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.598 -10.261   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.972 -11.668   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.440 -11.829   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.814 -13.236   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.535 -10.583   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.693  -9.015   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.161  -9.176   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.319  -7.609   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.414  -6.363   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.882  -6.524   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.256  -7.930   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -0.023  -5.278   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.053  -3.885   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.046  -1.083   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.558  -1.083   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.098  -1.067   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.337  -5.391   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.481  -6.422   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.161  -7.928   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.305  -8.958   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.946  -5.946   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.090  -6.976   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.266  -4.439   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.731  -3.963   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    9   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    7   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27    6   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    3   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₉N₇O₁₃

Average Mass

597.5790 Da

Monoisotopic Mass

597.26058 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CNC1C(O)C(O)C(CO)OC1OC1C(OC2C(O)C(O)C(NC(N)=N)C(O)C2NC(N)=N)OC(CO)C1(O)C=O

InChI Identifier

InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)

InChI Key

OFNXOACBUMGOPC-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
Streptomyces griseocarneus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Streptamine aminoglycoside
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
1,2-aminoalcohol
Guanidine
Acetal
Secondary amine
Secondary aliphatic amine
Polyol
Oxacycle
Organoheterocyclic compound
Carboximidamide
Alcohol
Organic oxide
Primary alcohol
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Aldehyde
Imine
Amine
Organonitrogen compound
Organic nitrogen compound
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

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

10652902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21902529

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine (NP0179158)

MOL for NP0179158 (n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine)

3D MOL for NP0179158 (n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine)

3D SDF for NP0179158 (n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine)

3D-SDF for NP0179158 (n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine)

PDB for NP0179158 (n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine)

3D PDB for NP0179158 (n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine)

SMILES for NP0179158 (n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine)

INCHI for NP0179158 (n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine)

Structure for NP0179158 (n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine)

3D Structure for NP0179158 (n-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine)