Np mrd loader

Showing NP-Card for beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose (NP0336969)

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Record Information
Version2.0
Created at2024-09-11 08:39:33 UTC
Updated at2024-09-11 08:39:34 UTC
NP-MRD IDNP0336969
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose
Description Based on a literature review very few articles have been published on beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336969 (beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose)


  Mrv2104 05262311112D          

 34 36  0  0  0  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    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
   -6.4302   -0.4125    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
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   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
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  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
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
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 13 11  1  0  0  0  0
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 16 13  1  0  0  0  0
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 18 14  1  0  0  0  0
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 20  1  1  0  0  0  0
 21  2  1  0  0  0  0
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 33  5  1  0  0  0  0
 33 17  1  0  0  0  0
 34 15  1  0  0  0  0
 34 18  1  0  0  0  0
M  END
Download

3D MOL for NP0336969 (beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose)

Download
3D SDF for NP0336969 (beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose)

  Mrv2104 05262311112D          

 34 36  0  0  0  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    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
   -6.4302   -0.4125    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
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   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
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  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
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 20  1  1  0  0  0  0
 21  2  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 16  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31  6  1  0  0  0  0
 31 16  1  0  0  0  0
 32  4  1  0  0  0  0
 32 18  1  0  0  0  0
 33  5  1  0  0  0  0
 33 17  1  0  0  0  0
 34 15  1  0  0  0  0
 34 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OCC1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C18H33NO15/c19-7-10(24)15(34-18-14(28)12(26)8(22)4(1-20)32-18)5(2-21)33-17(7)30-3-6-9(23)11(25)13(27)16(29)31-6/h4-18,20-29H,1-3,19H2

> <INCHI_KEY>
GSVMXPZDCHWGCZ-UHFFFAOYNA-N

> <FORMULA>
C18H33NO15

> <MOLECULAR_WEIGHT>
503.454

> <EXACT_MASS>
503.185019367

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.18956359325519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3-amino-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <JCHEM_LOGP>
-6.581092306

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.13409138530529

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.248594334303935

> <JCHEM_PKA_STRONGEST_BASIC>
8.075691295557915

> <JCHEM_POLAR_SURFACE_AREA>
274.46999999999997

> <JCHEM_REFRACTIVITY>
102.4075

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3-amino-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336969 (beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose)
Download
PDB for NP0336969 (beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -13.337   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
CONECT    1    4   20                                                       
CONECT    2    5   21                                                       
CONECT    3    6   30                                                       
CONECT    4    1    8   32                                                  
CONECT    5    2   15   33                                                  
CONECT    6    3    9   31                                                  
CONECT    7   10   17   19                                                  
CONECT    8    4   12   22                                                  
CONECT    9    6   11   23                                                  
CONECT   10    7   15   24                                                  
CONECT   11    9   13   25                                                  
CONECT   12    8   14   26                                                  
CONECT   13   11   16   27                                                  
CONECT   14   12   18   28                                                  
CONECT   15    5   10   34                                                  
CONECT   16   13   29   31                                                  
CONECT   17    7   30   33                                                  
CONECT   18   14   32   34                                                  
CONECT   19    7                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   16                                                            
CONECT   30    3   17                                                       
CONECT   31    6   16                                                       
CONECT   32    4   18                                                       
CONECT   33    5   17                                                       
CONECT   34   15   18                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Download
3D PDB for NP0336969 (beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose)
Download
SMILES for NP0336969 (beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose)
NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OCC1OC(O)C(O)C(O)C1O
Download
INCHI for NP0336969 (beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose)
InChI=1/C18H33NO15/c19-7-10(24)15(34-18-14(28)12(26)8(22)4(1-20)32-18)5(2-21)33-17(7)30-3-6-9(23)11(25)13(27)16(29)31-6/h4-18,20-29H,1-3,19H2
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View in JSmol
Synonyms
ValueSource
b-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-b-D-glucopyranosyl-(1->6)-D-mannoseGenerator
Β-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-β-D-glucopyranosyl-(1->6)-D-mannoseGenerator
Chemical FormulaC18H33NO15
Average Mass503.4540 Da
Monoisotopic Mass503.18502 Da
IUPAC Name6-({[3-amino-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Traditional Name6-({[3-amino-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OCC1OC(O)C(O)C(O)C1O
InChI Identifier
InChI=1/C18H33NO15/c19-7-10(24)15(34-18-14(28)12(26)8(22)4(1-20)32-18)5(2-21)33-17(7)30-3-6-9(23)11(25)13(27)16(29)31-6/h4-18,20-29H,1-3,19H2
InChI KeyGSVMXPZDCHWGCZ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentOligosaccharides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • Aminoglycoside core
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
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  • Amino saccharide
    • 

  • Oxane
    • 

  • 1,2-aminoalcohol
    • 

  • Hemiacetal
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Primary alcohol
    • 

  • Primary amine
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-6.6ChemAxon
pKa (Strongest Acidic)11.25ChemAxon
pKa (Strongest Basic)8.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area274.47 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity102.41 m³·mol⁻¹ChemAxon
Polarizability48.19 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available