Np mrd loader

Showing NP-Card for D-Psicose (NP0002600)

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Record Information
Version2.0
Created at2020-11-23 18:24:59 UTC
Updated at2021-08-12 19:51:37 UTC
NP-MRD IDNP0002600
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-Psicose
Provided ByBMRBBMRB logo
Description(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Based on a literature review very few articles have been published on (2S,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002600 (D-Psicose)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.2686    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -1.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    2.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    0.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    0.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -3.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.1519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -1.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -1.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    1.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    2.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.1291    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  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  2 14  1  1
  2 15  1  0
  4 16  1  0
  6 17  1  1
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

3D MOL for NP0002600 (D-Psicose)

NP0002600
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.2526   -0.8147    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.1531   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -0.1139    0.1145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8139   -0.1223    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -1.3271   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.6842    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -0.6981   -0.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5947   -0.7231    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    0.6942   -0.4224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8553    1.5701    0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    0.9452   -0.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4732    2.1771    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -0.9446   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.1362    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    0.0946   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    0.7832    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -2.6659   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -1.9498    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405   -1.0648   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -1.6268    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    1.0723   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    1.2091    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.9667   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    2.9333   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

3D SDF for NP0002600 (D-Psicose)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.2686    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -1.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    2.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    0.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    0.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -3.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.1519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -1.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -1.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    1.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    2.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.1291    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  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  2 14  1  1
  2 15  1  0
  4 16  1  0
  6 17  1  1
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
> <DATABASE_ID>
NP0002600

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
LKDRXBCSQODPBY-KAZBKCHUSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.156

> <EXACT_MASS>
180.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.043179538146376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.643871080491373

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.291030669254255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450704169945884

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002600 (D-Psicose)

NP0002600
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.2526   -0.8147    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.1531   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -0.1139    0.1145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8139   -0.1223    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -1.3271   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.6842    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -0.6981   -0.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5947   -0.7231    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    0.6942   -0.4224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8553    1.5701    0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    0.9452   -0.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4732    2.1771    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -0.9446   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.1362    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    0.0946   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    0.7832    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -2.6659   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -1.9498    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405   -1.0648   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -1.6268    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    1.0723   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    1.2091    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.9667   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    2.9333   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

PDB for NP0002600 (D-Psicose)

HEADER    PROTEIN                                 12-NOV-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 441036                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-NOV-20         0                                  
HETATM    1  C   UNK     0       0.343   1.808   0.231  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.172  -0.551  -1.157  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.669   1.021   0.115  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.516  -0.535   0.104  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.074  -1.145   0.041  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.113  -0.126  -0.107  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.632  -0.544  -2.477  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.558   1.484   1.133  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.309  -1.144   1.126  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.161  -2.027   1.143  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.829   0.014   1.126  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.691   1.183  -0.535  0.00  0.00           O+0
HETATM   13  H   UNK     0       0.477   2.814  -0.175  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.037   1.929   1.273  0.00  0.00           H+0
HETATM   15  H   UNK     0      -3.021   0.137  -1.147  0.00  0.00           H+0
HETATM   16  H   UNK     0      -2.551  -1.553  -0.943  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.133   1.327  -0.828  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.035  -0.876  -0.799  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.061  -1.832  -0.811  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.384  -0.756  -3.068  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.621   2.454   1.009  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.905  -0.862   1.972  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.025  -2.455   0.968  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.159   0.236   1.806  0.00  0.00           H+0
CONECT    1    3   13   14   12                                             
CONECT    2    7   15   16    6                                             
CONECT    3    1    8   17    4                                             
CONECT    4    3    9   18    5                                             
CONECT    5    4   10   19    6                                             
CONECT    6    2    5   11   12                                             
CONECT    7    2   20                                                       
CONECT    8    3   21                                                       
CONECT    9    4   22                                                       
CONECT   10    5   23                                                       
CONECT   11    6   24                                                       
CONECT   12    6    1                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END
Download

3D PDB for NP0002600 (D-Psicose)

COMPND    NP0002600
HETATM    1  O1  UNL     1       3.253  -0.815   0.249  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.393   0.153  -0.260  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.950  -0.114   0.114  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.814  -0.122   1.500  1.00  0.00           O  
HETATM    5  O3  UNL     1       0.553  -1.327  -0.419  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.687  -1.684   0.045  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.765  -0.698  -0.159  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.595  -0.723   0.988  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.363   0.694  -0.422  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.855   1.570   0.572  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.102   0.945  -0.540  1.00  0.00           C  
HETATM   12  O6  UNL     1       0.473   2.177   0.005  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.062  -0.945  -0.294  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.670   1.136   0.134  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.465   0.095  -1.372  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.017   0.783   1.854  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.946  -2.666  -0.451  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.573  -1.950   1.126  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.440  -1.065  -0.987  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.543  -1.627   1.427  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.837   1.072  -1.376  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.708   1.209   0.885  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.409   0.967  -1.621  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.151   2.933  -0.539  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4    5   11
CONECT    4   16
CONECT    5    6
CONECT    6    7   17   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   23
CONECT   12   24
END
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SMILES for NP0002600 (D-Psicose)

[H]OC([H])([H])[C@]1(O[H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0002600 (D-Psicose)

InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1
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Synonyms
ValueSource
a-D-PsicopyranoseGenerator
Α-D-psicopyranoseGenerator
Chemical FormulaC6H12O6
Average Mass180.1560 Da
Monoisotopic Mass180.06339 Da
IUPAC Name(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Traditional Name(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@]1(O[H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1
InChI KeyLKDRXBCSQODPBY-KAZBKCHUSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Hemiacetal
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • 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-2.5ALOGPS
logP-2.8ChemAxon
logS0.82ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.36 m³·mol⁻¹ChemAxon
Polarizability16.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8305738
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10130221
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References