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Showing metabocard for D-fructose 6-phosphate (HMDB0304311)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:49:08 UTC
Update Date2021-09-24 08:49:08 UTC
HMDB IDHMDB0304311
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-fructose 6-phosphate
DescriptionD-fructose 6-phosphate is a member of the class of compounds known as hexose phosphates. Hexose phosphates are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups. D-fructose 6-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). D-fructose 6-phosphate can be found in a number of food items such as roselle, cashew nut, red bell pepper, and cucumber, which makes D-fructose 6-phosphate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304311 (D-fructose 6-phosphate)

Structure #1
  Mrv0541 02241207302D          

 16 15  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2  12  -1  13  -1
M  END
Download

3D MOL for HMDB0304311 (D-fructose 6-phosphate)

HMDB0304311
     RDKit          3D
D-fructose 6-phosphate
 27 26  0  0  0  0  0  0  0  0999 V2000
    2.5530   -1.1291   -1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.7907   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -0.6344    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.9194   -0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -0.5574    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -0.1820    1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    0.5468   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    1.6572   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    0.9522   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.3685    1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.1148   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    0.4712   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -0.6062   -0.2169 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9851   -2.0384   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -0.5606    1.1684 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.4257   -0.2515   -1.5720 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7322    0.4196    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -1.2597    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -0.1701   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -1.5081    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    0.6498    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    0.2795   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    2.3204   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.8207   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    1.6821    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -0.9850    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -0.4605   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  CHG  2  15  -1  16  -1
M  END
Download

3D SDF for HMDB0304311 (D-fructose 6-phosphate)

Structure #1
  Mrv0541 02241207302D          

 16 15  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2  12  -1  13  -1
M  END
> <DATABASE_ID>
HMDB0304311

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(=O)C(O)C(O)C(O)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2

> <INCHI_KEY>
GSXOAOHZAIYLCY-UHFFFAOYSA-L

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.1199

> <EXACT_MASS>
258.014068462

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.279045765458328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexan-2-one

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.3905979233333325

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.516697437637294

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4909754207196326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276329057572926

> <JCHEM_POLAR_SURFACE_AREA>
170.41

> <JCHEM_REFRACTIVITY>
46.191300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304311 (D-fructose 6-phosphate)

HMDB0304311
     RDKit          3D
D-fructose 6-phosphate
 27 26  0  0  0  0  0  0  0  0999 V2000
    2.5530   -1.1291   -1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.7907   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -0.6344    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.9194   -0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -0.5574    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -0.1820    1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    0.5468   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    1.6572   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    0.9522   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.3685    1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.1148   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    0.4712   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -0.6062   -0.2169 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9851   -2.0384   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -0.5606    1.1684 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.4257   -0.2515   -1.5720 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7322    0.4196    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -1.2597    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -0.1701   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -1.5081    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    0.6498    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    0.2795   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    2.3204   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.8207   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    1.6821    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -0.9850    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -0.4605   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  CHG  2  15  -1  16  -1
M  END
Download

PDB for HMDB0304311 (D-fructose 6-phosphate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.516  -0.564   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.184   0.976   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.185  -2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.851   0.976   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.519   0.206   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      13.956  -1.897   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      12.416   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.852  -1.334   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      13.186  -0.564   0.000  0.00  0.00           P+0
CONECT    1    3    7                                                       
CONECT    2    4   15                                                       
CONECT    3    1    5    8                                                  
CONECT    4    2    6    9                                                  
CONECT    5    3    6   10                                                  
CONECT    6    4    5   11                                                  
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    2   16                                                       
CONECT   16   12   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END
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3D PDB for HMDB0304311 (D-fructose 6-phosphate)

COMPND    HMDB0304311
HETATM    1  O1  UNL     1       2.553  -1.129  -1.541  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.427  -0.791  -0.381  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.647  -0.634   0.449  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.784  -0.919  -0.289  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.050  -0.557   0.120  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.145  -0.182   1.461  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.443   0.547  -0.688  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.279   1.657  -0.554  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.925   0.952  -0.237  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.925   1.368   1.078  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.966  -0.115  -0.416  1.00  0.00           C  
HETATM   12  O6  UNL     1      -3.204   0.471  -0.067  1.00  0.00           O  
HETATM   13  P1  UNL     1      -4.475  -0.606  -0.217  1.00  0.00           P  
HETATM   14  O7  UNL     1      -3.985  -2.038  -0.399  1.00  0.00           O  
HETATM   15  O8  UNL     1      -5.441  -0.561   1.168  1.00  0.00           O1-
HETATM   16  O9  UNL     1      -5.426  -0.252  -1.572  1.00  0.00           O1-
HETATM   17  H1  UNL     1       3.732   0.420   0.791  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.591  -1.260   1.384  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.927  -0.170  -0.923  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.502  -1.508   0.082  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.664   0.650   1.593  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.435   0.280  -1.760  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.129   2.320  -1.257  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.235   1.821  -0.856  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.832   1.682   1.299  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.844  -0.985   0.224  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.049  -0.461  -1.467  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4   17   18
CONECT    4   19
CONECT    5    6    7   20
CONECT    6   21
CONECT    7    8    9   22
CONECT    8   23
CONECT    9   10   11   24
CONECT   10   25
CONECT   11   12   26   27
CONECT   12   13
CONECT   13   14   14   15   16
END
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SMILES for HMDB0304311 (D-fructose 6-phosphate)

OCC(=O)C(O)C(O)C(O)COP([O-])([O-])=O
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INCHI for HMDB0304311 (D-fructose 6-phosphate)

InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
D-Fructose 6-phosphoric acidGenerator
Chemical FormulaC6H11O9P
Average Molecular Weight258.1199
Monoisotopic Molecular Weight258.014068462
IUPAC Name1,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexan-2-one
Traditional Name1,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexan-2-one
CAS Registry NumberNot Available
SMILES
OCC(=O)C(O)C(O)C(O)COP([O-])([O-])=O
InChI Identifier
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2
InChI KeyGSXOAOHZAIYLCY-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexose phosphates
Alternative Parents
Substituents
  • Hexose phosphate
  • Monosaccharide phosphate
  • Acyloin
  • Beta-hydroxy ketone
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
PropertyValueSource
logP-1.9ALOGPS
logP-3.4ChemAxon
logS-0.72ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area170.41 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity46.19 m³·mol⁻¹ChemAxon
Polarizability20.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+151.99432859911
AllCCS[M+H-H2O]+148.57432859911
AllCCS[M+Na]+156.07932859911
AllCCS[M+NH4]+155.16732859911
AllCCS[M-H]-139.74132859911
AllCCS[M+Na-2H]-139.85932859911
AllCCS[M+HCOO]-140.08332859911
DeepCCS[M+H]+140.92730932474
DeepCCS[M-H]-137.66730932474
DeepCCS[M-2H]-173.04530932474
DeepCCS[M+Na]+149.03830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-fructose 6-phosphate,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C2204.0Semi standard non polar33892256
D-fructose 6-phosphate,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C2202.7Standard non polar33892256
D-fructose 6-phosphate,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C2341.8Standard polar33892256
D-fructose 6-phosphate,5TMS,isomer #2C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C2211.2Semi standard non polar33892256
D-fructose 6-phosphate,5TMS,isomer #2C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C2240.5Standard non polar33892256
D-fructose 6-phosphate,5TMS,isomer #2C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C2390.3Standard polar33892256
D-fructose 6-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C(C)(C)C3264.8Semi standard non polar33892256
D-fructose 6-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C(C)(C)C3072.2Standard non polar33892256
D-fructose 6-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C(C)(C)C2802.8Standard polar33892256
D-fructose 6-phosphate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C(C)(C)C3227.8Semi standard non polar33892256
D-fructose 6-phosphate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C(C)(C)C3105.2Standard non polar33892256
D-fructose 6-phosphate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)([O-])[O-])O[Si](C)(C)C(C)(C)C2820.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-fructose 6-phosphate 10V, Positive-QTOFsplash10-0a4i-0190000000-b39ef44a1e7f76cd8a482015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-fructose 6-phosphate 20V, Positive-QTOFsplash10-0002-9580000000-7b6eaf87f63529d07bfa2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-fructose 6-phosphate 40V, Positive-QTOFsplash10-06xw-9400000000-5a48b34fb31699e9b2642015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-fructose 6-phosphate 10V, Negative-QTOFsplash10-0a4r-9470000000-d3a82f9bc5ae05e393bd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-fructose 6-phosphate 20V, Negative-QTOFsplash10-0a4r-9210000000-92f13f1d4d682e8d3bd52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-fructose 6-phosphate 40V, Negative-QTOFsplash10-0a4i-9000000000-6008042b09baca9a6f4f2015-09-15Wishart LabView Spectrum
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 IDFDB030766
KNApSAcK IDNot Available
Chemspider ID10618776
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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