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Showing metabocard for alpha-D-Allofuranose (HMDB0304814)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 12:37:11 UTC
Update Date2021-09-24 12:37:11 UTC
HMDB IDHMDB0304814
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-D-Allofuranose
Descriptionalpha-D-Allofuranose, also known as α-D-allofuranose, belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. alpha-D-Allofuranose has been detected, but not quantified in, milk (cow). This could make alpha-D-allofuranose a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on alpha-D-Allofuranose.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304814 (alpha-D-Allofuranose)

  Mrv1652304032019082D          

 17 17  0  0  1  0            999 V2000
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -0.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  6 11  1  6  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
  2 13  1  1  0  0  0
  3 14  1  1  0  0  0
  4 15  1  1  0  0  0
  5 16  1  6  0  0  0
  6 17  1  1  0  0  0
M  END
Download

3D MOL for HMDB0304814 (alpha-D-Allofuranose)

HMDB0304814
     RDKit          3D
alpha-D-Allofuranose
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.5157   -1.2411    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.1214   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.1472    0.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3893    1.1966   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.4625    0.2094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1593    0.5697   -1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    0.7524   -0.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8075    1.9034   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.4517   -0.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1028   -0.3003    0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -0.4701    0.8578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1260   -0.0301    2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -0.6100    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.1014   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -2.0333    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.1798    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.9532   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.4731    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    0.7733   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    2.6853   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -1.3361   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -1.2015    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.5143    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.3146    2.0305 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  5  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  1
  4 17  1  0
  5 18  1  1
  7 19  1  6
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
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3D SDF for HMDB0304814 (alpha-D-Allofuranose)

  Mrv1652304032019082D          

 17 17  0  0  1  0            999 V2000
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -0.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  6 11  1  6  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
  2 13  1  1  0  0  0
  3 14  1  1  0  0  0
  4 15  1  1  0  0  0
  5 16  1  6  0  0  0
  6 17  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304814

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
AVVWPBAENSWJCB-RXRWUWDJSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.156

> <EXACT_MASS>
180.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.169771662649318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.766317431919799

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.301042702857625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974506918273309

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-allofuranose

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304814 (alpha-D-Allofuranose)

HMDB0304814
     RDKit          3D
alpha-D-Allofuranose
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.5157   -1.2411    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.1214   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.1472    0.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3893    1.1966   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.4625    0.2094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1593    0.5697   -1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    0.7524   -0.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8075    1.9034   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.4517   -0.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1028   -0.3003    0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -0.4701    0.8578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1260   -0.0301    2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -0.6100    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.1014   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -2.0333    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.1798    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.9532   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.4731    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    0.7733   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    2.6853   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -1.3361   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -1.2015    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.5143    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.3146    2.0305 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  5  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  1
  4 17  1  0
  5 18  1  1
  7 19  1  6
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
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PDB for HMDB0304814 (alpha-D-Allofuranose)

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       2.109  -2.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.014  -4.188   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       1.203  -1.697   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.547   2.696   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      -0.312   2.779   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.351  -0.049   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      -1.275   0.086   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1    5    8   13                                             
CONECT    3    4    5    9   14                                             
CONECT    4    3    6   10   15                                             
CONECT    5    2    3   12   16                                             
CONECT    6    4   11   12   17                                             
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    6                                                            
CONECT   12    5    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 HMDB0304814 (alpha-D-Allofuranose)

COMPND    HMDB0304814
HETATM    1  O1  UNL     1       3.516  -1.241   0.003  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.147  -1.121  -0.241  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.677   0.147   0.360  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.389   1.197  -0.250  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.232   0.463   0.209  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.159   0.570  -1.125  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.553   0.752  -0.972  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.807   1.903  -0.197  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.901  -0.452  -0.119  1.00  0.00           C  
HETATM   10  O5  UNL     1      -3.103  -0.300   0.540  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.719  -0.470   0.858  1.00  0.00           C  
HETATM   12  O6  UNL     1      -1.126  -0.030   2.102  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.810  -0.610   0.730  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.029  -1.101  -1.346  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.672  -2.033   0.124  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.961   0.180   1.431  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.675   0.953  -1.170  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.070   1.473   0.653  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.075   0.773  -1.930  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.889   2.685  -0.793  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.880  -1.336  -0.771  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.514  -1.201   0.620  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.400  -1.514   0.924  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.049   0.315   2.031  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4    5   16
CONECT    4   17
CONECT    5    6   11   18
CONECT    6    7
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 HMDB0304814 (alpha-D-Allofuranose)

[H][C@@](O)(CO)[C@@]1([H])O[C@]([H])(O)[C@]([H])(O)[C@]1([H])O
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INCHI for HMDB0304814 (alpha-D-Allofuranose)

InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1
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Synonyms
ValueSource
WURCS=2.0/1,1,0/[a2222h-1a_1-4]/1/ChEBI
a-D-AllofuranoseGenerator
Α-D-allofuranoseGenerator
Chemical FormulaC6H12O6
Average Molecular Weight180.156
Monoisotopic Molecular Weight180.063388106
IUPAC Name(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
Traditional Nameα-D-allofuranose
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)[C@@]1([H])O[C@]([H])(O)[C@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1
InChI KeyAVVWPBAENSWJCB-RXRWUWDJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentoses
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098404
KNApSAcK IDNot Available
Chemspider ID10254579
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21627865
PDB IDNot Available
ChEBI ID50255
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available