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Showing NP-Card for D-Glucosaminic acid (NP0002741)

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Record Information
Version2.0
Created at2020-11-23 19:39:17 UTC
Updated at2021-08-12 19:52:01 UTC
NP-MRD IDNP0002741
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-Glucosaminic acid
Provided ByBMRBBMRB logo
DescriptionGlucosaminic acid, also known as D-glucosaminate, belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom. D-Glucosaminic acid is found in Medicago sativa. D-Glucosaminic acid was first documented in 1982 (PMID: 7068563). Based on a literature review a small amount of articles have been published on Glucosaminic acid (PMID: 10380620) (PMID: 23836865).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002741 (D-Glucosaminic acid)


     RDKit          2D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.4634    0.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    1.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -2.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    2.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -2.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -1.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -3.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    3.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -0.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    2.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -0.4906    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  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  5 17  1  0
  6 18  1  6
  7 19  1  0
  8 20  1  1
  9 21  1  0
 10 22  1  6
 11 23  1  0
 12 24  1  6
 12 25  1  0
 13 26  1  0
M  END
Download

3D MOL for NP0002741 (D-Glucosaminic acid)

NP0002741
     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.8996   -1.7561    0.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.3844    0.4565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6757   -0.2711   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -1.2662   -1.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    0.9652   -1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    0.3150    0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7660    1.6248    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -0.3760   -0.2931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1591   -0.3966   -1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.4413   -0.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9594    0.4679    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.1619   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    0.6420   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -1.8406    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -2.3937    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.1435    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    1.5156   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.3215    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    2.1176    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -1.4276    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    0.4121   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    1.4539   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.4854    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -1.2157   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -0.0320   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    1.5869   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  1
  5 17  1  0
  6 18  1  1
  7 19  1  0
  8 20  1  1
  9 21  1  0
 10 22  1  6
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for NP0002741 (D-Glucosaminic acid)


     RDKit          2D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.4634    0.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    1.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -2.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    2.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -2.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -1.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -3.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    3.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -0.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    2.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -0.4906    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  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  5 17  1  0
  6 18  1  6
  7 19  1  0
  8 20  1  1
  9 21  1  0
 10 22  1  6
 11 23  1  0
 12 24  1  6
 12 25  1  0
 13 26  1  0
M  END
> <DATABASE_ID>
NP0002741

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
UFYKDFXCZBTLOO-TXICZTDVSA-N

> <FORMULA>
C6H13NO6

> <MOLECULAR_WEIGHT>
195.1705

> <EXACT_MASS>
195.074287153

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.496941567620944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-5.777403946832564

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.827339282682512

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8132118690847614

> <JCHEM_PKA_STRONGEST_BASIC>
8.311694397405732

> <JCHEM_POLAR_SURFACE_AREA>
144.24

> <JCHEM_REFRACTIVITY>
39.9285

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002741 (D-Glucosaminic acid)

NP0002741
     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.8996   -1.7561    0.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.3844    0.4565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6757   -0.2711   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -1.2662   -1.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    0.9652   -1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    0.3150    0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7660    1.6248    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -0.3760   -0.2931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1591   -0.3966   -1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.4413   -0.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9594    0.4679    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.1619   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    0.6420   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -1.8406    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -2.3937    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.1435    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    1.5156   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.3215    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    2.1176    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -1.4276    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    0.4121   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    1.4539   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.4854    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -1.2157   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -0.0320   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    1.5869   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  1
  5 17  1  0
  6 18  1  1
  7 19  1  0
  8 20  1  1
  9 21  1  0
 10 22  1  6
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

PDB for NP0002741 (D-Glucosaminic acid)

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       4.620   4.207   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       8.621   1.897   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       5.954   1.897   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       7.287   4.207   0.000  0.00  0.00           H+0
CONECT    1    2    8                                                       
CONECT    2    1    4    9   14                                             
CONECT    3    5    6    7   15                                             
CONECT    4    2    5   10   16                                             
CONECT    5    3    4   11   17                                             
CONECT    6    3   12   13                                                  
CONECT    7    3                                                            
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END
Download

3D PDB for NP0002741 (D-Glucosaminic acid)

COMPND    NP0002741
HETATM    1  N1  UNL     1       1.900  -1.756   0.890  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.978  -0.384   0.456  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.676  -0.271  -0.818  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.132  -1.266  -1.425  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.859   0.965  -1.411  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.647   0.315   0.499  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.766   1.625   0.076  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.423  -0.376  -0.293  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.159  -0.397  -1.657  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.687   0.441  -0.111  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.959   0.468   1.250  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.859  -0.162  -0.846  1.00  0.00           C  
HETATM   13  O6  UNL     1      -3.968   0.642  -0.583  1.00  0.00           O  
HETATM   14  H1  UNL     1       1.409  -1.841   1.805  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.513  -2.394   0.161  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.616   0.143   1.228  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.711   1.516  -1.288  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.319   0.322   1.560  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.315   2.118   0.761  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.557  -1.428   0.025  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.503   0.412  -2.098  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.477   1.454  -0.489  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.946  -0.485   1.556  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.012  -1.216  -0.621  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.650  -0.032  -1.947  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.640   1.587  -0.665  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    6   16
CONECT    3    4    4    5
CONECT    5   17
CONECT    6    7    8   18
CONECT    7   19
CONECT    8    9   10   20
CONECT    9   21
CONECT   10   11   12   22
CONECT   11   23
CONECT   12   13   24   25
CONECT   13   26
END
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SMILES for NP0002741 (D-Glucosaminic acid)

[H][C@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO
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INCHI for NP0002741 (D-Glucosaminic acid)

InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1
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View in JSmol
Synonyms
ValueSource
(3R,4S,5R)-3,4,5,6-Tetrahydroxy-D-norleucineChEBI
2-Amino-2-deoxy-D-gluconateChEBI
D-GlucosaminateChEBI
D-Glucosaminic acidChEBI
GlucosaminateChEBI
2-Amino-2-deoxy-D-gluconic acidGenerator
Glucosaminic acidGenerator
2-amino-2-Deoxygluconic acidMeSH
Glucosaminic acid, (D)-isomerMeSH
Chemical FormulaC6H13NO6
Average Mass195.1705 Da
Monoisotopic Mass195.07429 Da
IUPAC Name(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
Traditional Name(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO
InChI Identifier
InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1
InChI KeyUFYKDFXCZBTLOO-TXICZTDVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Medicago sativaLOTUS Database
Triticum aestivumKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentD-alpha-amino acids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic 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-3.2ALOGPS
logP-5.8ChemAxon
logS-0.12ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)8.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area144.24 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.93 m³·mol⁻¹ChemAxon
Polarizability17.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00053260
Chemspider ID66245
KEGG Compound IDC03752
BioCyc IDGLUCOSAMINATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17784
Good Scents IDNot Available
References
General References
  1. Iwamoto R, Sakamoto C, Tamura K, Mikata Y, Tanaka M: Purification and characterization of D-glucosaminitol dehydrogenase from Agrobacterium radiobacter. Biosci Biotechnol Biochem. 1999 May;63(5):785-91. doi: 10.1271/bbb.63.785. [PubMed:10380620 ]
  2. Miller KA, Phillips RS, Mrazek J, Hoover TR: Salmonella utilizes D-glucosaminate via a mannose family phosphotransferase system permease and associated enzymes. J Bacteriol. 2013 Sep;195(18):4057-66. doi: 10.1128/JB.00290-13. Epub 2013 Jul 8. [PubMed:23836865 ]
  3. Iwamoto R, Imanaga Y, Soda K: D-glucosaminate dehydratase from Agrobacterium radiobacter. Physicochemical and enzymological properties. J Biochem. 1982 Jan;91(1):283-9. doi: 10.1093/oxfordjournals.jbchem.a133686. [PubMed:7068563 ]