Np mrd loader

Showing NP-Card for D-Glucosamine (NP0002661)

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Record Information
Version1.0
Created at2020-11-23 18:26:19 UTC
Updated at2021-08-19 23:59:14 UTC
NP-MRD IDNP0002661
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-Glucosamine
Provided ByBMRBBMRB logo
DescriptionBeta-D-Glucosamine, also known as D-glucosamine or dona, belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Beta-D-Glucosamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on beta-D-Glucosamine (PMID: 23817094) (PMID: 24455869).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002661 (D-Glucosamine)


     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1681    0.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    2.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -1.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    3.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    2.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    1.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809   -0.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -2.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -2.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -3.5795    0.0000 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  6
  3 16  1  1
  4 17  1  0
  6 18  1  1
  7 19  1  6
  7 20  1  0
  8 21  1  0
  9 22  1  6
 10 23  1  0
 11 24  1  1
 12 25  1  0
M  END
Download

3D MOL for NP0002661 (D-Glucosamine)

NP0002661
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.8082    0.2914    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -0.2118    0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0899   -0.8800   -0.8305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7407   -2.1194   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -1.1178   -1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    0.0740   -0.8850 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3907   -0.0614   -1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -1.0272   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    0.4614    0.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8539    1.3620    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.9541    0.7897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7009    1.3389    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -0.5662    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    0.7977    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -0.9146    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.2930   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -2.8660   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    0.8300   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.9265   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -0.4003   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.8932    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -0.4709    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    1.1894    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    1.7867    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    1.8098    2.1337 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  1
  3 16  1  6
  4 17  1  0
  6 18  1  6
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  1
 10 23  1  0
 11 24  1  6
 12 25  1  0
M  END
Download

3D SDF for NP0002661 (D-Glucosamine)


     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1681    0.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    2.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -1.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    3.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    2.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    1.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809   -0.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -2.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -2.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -3.5795    0.0000 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  6
  3 16  1  1
  4 17  1  0
  6 18  1  1
  7 19  1  6
  7 20  1  0
  8 21  1  0
  9 22  1  6
 10 23  1  0
 11 24  1  1
 12 25  1  0
M  END
> <DATABASE_ID>
NP0002661

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
MSWZFWKMSRAUBD-QZABAPFNSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.1711

> <EXACT_MASS>
179.079372531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.476595903596227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.974072372694078

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726975176724002

> <JCHEM_PKA_STRONGEST_BASIC>
8.229727434444008

> <JCHEM_POLAR_SURFACE_AREA>
116.17

> <JCHEM_REFRACTIVITY>
37.58089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucosamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002661 (D-Glucosamine)

NP0002661
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.8082    0.2914    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -0.2118    0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0899   -0.8800   -0.8305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7407   -2.1194   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -1.1178   -1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    0.0740   -0.8850 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3907   -0.0614   -1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -1.0272   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    0.4614    0.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8539    1.3620    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.9541    0.7897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7009    1.3389    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -0.5662    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    0.7977    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -0.9146    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.2930   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -2.8660   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    0.8300   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.9265   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -0.4003   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.8932    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -0.4709    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    1.1894    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    1.7867    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    1.8098    2.1337 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  1
  3 16  1  6
  4 17  1  0
  6 18  1  6
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  1
 10 23  1  0
 11 24  1  6
 12 25  1  0
M  END
Download

PDB for NP0002661 (D-Glucosamine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      23.085 -14.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.085 -16.432   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      24.415 -14.116   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      21.753 -14.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.415 -17.194   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.753 -17.194   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      25.747 -14.890   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.416 -14.890   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.747 -16.432   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      24.415 -18.736   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.077 -14.116   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      27.077 -17.194   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11    9                                                  
CONECT    8    4                                                            
CONECT    9    5   12    7                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for NP0002661 (D-Glucosamine)

COMPND    NP0002661
HETATM    1  N1  UNL     1      -2.808   0.291   0.326  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.431  -0.212   0.453  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.090  -0.880  -0.831  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.741  -2.119  -0.864  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.255  -1.118  -1.017  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.980   0.074  -0.885  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.391  -0.061  -1.392  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.106  -1.027  -0.721  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.906   0.461   0.560  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.854   1.362   0.960  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.520   0.954   0.790  1.00  0.00           C  
HETATM   12  O5  UNL     1      -0.701   1.339   2.096  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.391  -0.566   0.127  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.112   0.798   1.177  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.464  -0.915   1.328  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.468  -0.293  -1.684  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.125  -2.866  -0.660  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.449   0.830  -1.484  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.852   0.926  -1.402  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.311  -0.400  -2.459  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.047  -0.893   0.277  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.013  -0.471   1.161  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.035   1.189   1.938  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.754   1.787   0.070  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.593   1.810   2.134  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3   11   15
CONECT    3    4    5   16
CONECT    4   17
CONECT    5    6
CONECT    6    7    9   18
CONECT    7    8   19   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   24
CONECT   12   25
END
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SMILES for NP0002661 (D-Glucosamine)

N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
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INCHI for NP0002661 (D-Glucosamine)

InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
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View in JSmol
Synonyms
ValueSource
D-GLUCOSAMINEChEBI
WURCS=2.0/1,1,0/[a2122h-1b_1-5_2*n]/1/ChEBI
b-D-GlucosamineGenerator
Β-D-glucosamineGenerator
2-Amino-2-deoxy-beta-D-glucopyranoseHMDB
2 Amino 2 deoxyglucoseHMDB
Dona SHMDB
Glucosamine sulfateHMDB
DonaHMDB
HespercorbinHMDB
XicilHMDB
2-Amino-2-deoxyglucoseHMDB
GlucosamineHMDB
Sulfate, glucosamineHMDB
Chemical FormulaC6H13NO5
Average Mass179.1711 Da
Monoisotopic Mass179.07937 Da
IUPAC Name(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
Traditional Nameglucosamine
CAS Registry NumberNot Available
SMILES
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
InChI KeyMSWZFWKMSRAUBD-QZABAPFNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Phaseolus vulgarisKNApSAcK Database
Species Where Detected
Species NameSourceReference
Aspergillus nigerKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point88.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point449.00 to 450.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-2.175 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP-2.7ALOGPS
logP-3ChemAxon
logS0.49ALOGPS
pKa (Strongest Acidic)11.73ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area116.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.58 m³·mol⁻¹ChemAxon
Polarizability16.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030091
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001474
KNApSAcK IDC00001121
Chemspider ID390201
KEGG Compound IDC08349
BioCyc IDCPD-12539
BiGG ID34633
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441477
PDB IDGCS
ChEBI ID28393
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Sun Y, Zhang J, Wu S, Shujun Wang: Preparation of D-glucosamine by hydrolysis of chitosan with chitosanase and beta-D-glucosaminidase. Int J Biol Macromol. 2013 Oct;61:160-3. doi: 10.1016/j.ijbiomac.2013.06.033. Epub 2013 Jun 29. [PubMed:23817094 ]
  3. Artamonova SD, Sharnina FF: [Isolation of D-glucosamine from chitin-glucan complexes]. Prikl Biokhim Mikrobiol. 2013 Jul-Aug;49(4):417-22. doi: 10.7868/s0555109913030045. [PubMed:24455869 ]