Np mrd loader

Showing NP-Card for D-Allose (NP0002595)

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Record Information
Version1.0
Created at2020-11-23 18:24:52 UTC
Updated at2021-08-12 19:51:36 UTC
NP-MRD IDNP0002595
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-Allose
Provided ByBMRBBMRB logo
DescriptionBeta-D-allose, also known as D-allopyranose or β-D-allose, 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. It was first documented in 2006 (PMID: 16413000). Based on a literature review a significant number of articles have been published on beta-D-allose (PMID: 17984079) (PMID: 29684280) (PMID: 28153444) (PMID: 25878872) (PMID: 19483314) (PMID: 17056749).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002595 (D-Allose)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.0731    0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -2.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    2.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    2.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    4.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -2.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -3.7837    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
  4  5  1  0
  5  6  1  0
  5  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
  3 16  1  6
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
Download

3D MOL for NP0002595 (D-Allose)

NP0002595
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.3297    0.0048   -0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -0.1518    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.1322   -0.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6694   -0.7527   -1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.6424   -1.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0341   -1.3042   -2.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -1.1750   -0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7372   -1.4941   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -0.0698    0.9301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8089    1.0860    0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916    0.0365    1.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934    1.1263    2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    0.3695   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.1930    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    0.5432    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    1.1648   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.4331   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.7979   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -2.0465    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -0.9960   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.3389    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    1.7341    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -0.8907    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.8276    2.8940 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
  4  5  1  0
  5  6  1  0
  5  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
  3 16  1  6
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
Download

3D SDF for NP0002595 (D-Allose)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.0731    0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -2.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    2.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    2.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    4.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -2.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -3.7837    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
  4  5  1  0
  5  6  1  0
  5  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
  3 16  1  6
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
> <DATABASE_ID>
NP0002595

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
WQZGKKKJIJFFOK-QZABAPFNSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.04287684017429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-allose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002595 (D-Allose)

NP0002595
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.3297    0.0048   -0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -0.1518    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.1322   -0.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6694   -0.7527   -1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.6424   -1.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0341   -1.3042   -2.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -1.1750   -0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7372   -1.4941   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -0.0698    0.9301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8089    1.0860    0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916    0.0365    1.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934    1.1263    2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    0.3695   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.1930    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    0.5432    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    1.1648   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.4331   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.7979   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -2.0465    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -0.9960   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.3389    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    1.7341    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -0.8907    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.8276    2.8940 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
  4  5  1  0
  5  6  1  0
  5  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
  3 16  1  6
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
Download

PDB for NP0002595 (D-Allose)

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1    3   12   13                                             
CONECT    3    2    4    8   14                                             
CONECT    4    3    5    9   15                                             
CONECT    5    4    6   10   16                                             
CONECT    6    5   11   12   17                                             
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    2    6                                                       
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for NP0002595 (D-Allose)

COMPND    NP0002595
HETATM    1  O1  UNL     1       3.330   0.005  -0.707  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.466  -0.152   0.356  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.014   0.132  -0.042  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.669  -0.753  -1.037  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.687  -0.642  -1.337  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.034  -1.304  -2.498  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.434  -1.175  -0.123  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.737  -1.494  -0.384  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.295  -0.070   0.930  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.809   1.086   0.352  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.192   0.037   1.196  1.00  0.00           C  
HETATM   12  O6  UNL     1       0.493   1.126   2.013  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.893   0.369  -1.517  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.513  -1.193   0.743  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.774   0.543   1.161  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.962   1.165  -0.469  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.906   0.433  -1.457  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.740  -0.798  -2.977  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.893  -2.046   0.292  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.161  -0.996  -1.097  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.796  -0.339   1.871  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.106   1.734   0.103  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.483  -0.891   1.734  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.809   0.828   2.894  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4   11   16
CONECT    4    5
CONECT    5    6    7   17
CONECT    6   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 NP0002595 (D-Allose)

[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
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INCHI for NP0002595 (D-Allose)

InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1
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View in JSmol
Synonyms
ValueSource
beta-D-AllopyranoseChEBI
D-ALLOPYRANOSEChEBI
WURCS=2.0/1,1,0/[a2222h-1b_1-5]/1/ChEBI
b-D-AllopyranoseGenerator
Β-D-allopyranoseGenerator
b-D-AlloseGenerator
Β-D-alloseGenerator
Chemical FormulaC6H12O6
Average Mass180.1559 Da
Monoisotopic Mass180.06339 Da
IUPAC Name(2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Traditional Nameβ-D-allose
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1
InChI KeyWQZGKKKJIJFFOK-QZABAPFNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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 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 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 Parents
Substituents
  • Hexose monosaccharide
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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-2.6ALOGPS
logP-2.9ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.92 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 ID395203
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID40656
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. Mukherjee K, Narindoshvili T, Raushel FM: Discovery of a Kojibiose Phosphorylase in Escherichia coli K-12. Biochemistry. 2018 May 15;57(19):2857-2867. doi: 10.1021/acs.biochem.8b00392. Epub 2018 Apr 30. [PubMed:29684280 ]
  3. Furukawa M, Kamo S, Makino M, Kurita M, Tabata K, Matsuzaki K, Suzuki T, Uchiyama T: Triterpenoid glycosides from Ladenbergia hexandra Klotzsch. Phytochemistry. 2017 Apr;136:147-155. doi: 10.1016/j.phytochem.2017.01.014. Epub 2017 Jan 31. [PubMed:28153444 ]
  4. Ishii T, Senoo T, Kozakai T, Fukada K, Sakane G: Crystal structure of beta-d,l-allose. Acta Crystallogr E Crystallogr Commun. 2015 Jan 31;71(Pt 2):o139. doi: 10.1107/S2056989015000353. eCollection 2015 Feb 1. [PubMed:25878872 ]
  5. Kim MS, Park SB, Suk K, Kim IK, Kim SY, Kim JA, Lee SH, Kim SH: Gallotannin isolated from Euphorbia species, 1,2,6-tri-O-galloyl-beta-D-allose, decreases nitric oxide production through inhibition of nuclear factor-kappa>B and downstream inducible nitric oxide synthase expression in macrophages. Biol Pharm Bull. 2009 Jun;32(6):1053-6. doi: 10.1248/bpb.32.1053. [PubMed:19483314 ]
  6. Chavira M, Cao N, Le K, Riar T, Moradshahi N, McBride M, Lux R, Shi W: Beta-D-Allose inhibits fruiting body formation and sporulation in Myxococcus xanthus. J Bacteriol. 2007 Jan;189(1):169-78. doi: 10.1128/JB.00792-06. Epub 2006 Oct 20. [PubMed:17056749 ]
  7. Thuy TT, Liou K, Oh TJ, Kim DH, Nam DH, Yoo JC, Sohng JK: Biosynthesis of dTDP-6-deoxy-beta-D-allose, biochemical characterization of dTDP-4-keto-6-deoxyglucose reductase (GerKI) from Streptomyces sp. KCTC 0041BP. Glycobiology. 2007 Feb;17(2):119-26. doi: 10.1093/glycob/cwl060. Epub 2006 Oct 19. [PubMed:17053005 ]
  8. Reguieg C, Yousfi N, Sekkal-Rahal M: Normal coordinates analyses of beta-D-allose and alpha-D-talose in the crystalline state. Spectrochim Acta A Mol Biomol Spectrosc. 2007 Jul;67(3-4):966-75. doi: 10.1016/j.saa.2006.09.015. Epub 2006 Sep 16. [PubMed:17049912 ]
  9. Ashique R, Chirakal RV, Hughes DW, Schrobilgen GJ: Two-step regio- and stereoselective syntheses of [19F]- and [18F]-2-deoxy-2-(R)-fluoro-beta-D-allose. Carbohydr Res. 2006 Mar 20;341(4):457-66. doi: 10.1016/j.carres.2005.12.002. Epub 2006 Jan 17. [PubMed:16413000 ]