MiMeDB: Showing metabocard for Fructose 1-phosphate (MMDBc0029545)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:31:44 UTC

Update Date

2022-08-31 13:43:02 UTC

Metabolite ID

MMDBc0029545

Metabolite Identification

Common Name

Fructose 1-phosphate

Description

Fructose 1-phosphate is an intermediate metabolite in the Fructose and mannose metabolism pathway. It is generated by fructokinase and it is broken down by aldolase B into glyceraldehyde and dihydroxyacetone phosphate (DHAP).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0001076
     RDKit          3D
Fructose 1-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3041    1.6591    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    0.4289    0.1577 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3646   -0.5874    1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -0.4441   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.8658   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -0.3132   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.0742   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1625   -0.1913   -2.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -1.0657   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.4994    0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8768   -1.3521    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -2.4685    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.8388    0.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5701    1.7309    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    1.2502   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7506    2.2165   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.5049    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -1.1845   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.6601    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -1.1144   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    0.6022   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.2811    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -0.8292    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.7401    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -3.0290    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    0.6929   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.6620    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.6104    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667    2.7813   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  1
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  1
 16 29  1  0
M  END


  Mrv1652309042000172D          

 16 16  0  0  1  0            999 V2000
    8.7542   -9.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -8.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -8.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8193   -8.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4868   -8.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1745   -9.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0388   -8.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8458   -8.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3978   -7.8177    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0109   -8.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847   -7.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9498   -7.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318   -9.6570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7168  -10.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068   -9.6570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9219  -10.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  6  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029545

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
RHKKZBWRNHGJEZ-ARQDHWQXSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.063454724506986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.189865965130803

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1613270396969364

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814292193362135

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
47.2337

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001076
     RDKit          3D
Fructose 1-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3041    1.6591    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    0.4289    0.1577 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3646   -0.5874    1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -0.4441   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.8658   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -0.3132   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.0742   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1625   -0.1913   -2.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -1.0657   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.4994    0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8768   -1.3521    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -2.4685    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.8388    0.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5701    1.7309    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    1.2502   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7506    2.2165   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.5049    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -1.1845   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.6601    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -1.1144   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    0.6022   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.2811    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -0.8292    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.7401    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -3.0290    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    0.6929   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.6620    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.6104    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667    2.7813   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  1
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  1
 16 29  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0      16.341 -17.116   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.485 -16.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.950 -16.562   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.196 -15.657   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      21.442 -16.562   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.726 -17.179   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      22.472 -15.417   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      23.979 -15.737   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      25.009 -14.593   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      26.154 -15.623   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.865 -13.563   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      26.040 -13.449   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.966 -18.026   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.871 -19.272   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.426 -18.026   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.521 -19.272   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   13                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15    3   13   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0001076
HETATM    1  O1  UNL     1       4.304   1.659   0.484  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.508   0.429   0.158  1.00  0.00           P  
HETATM    3  O2  UNL     1       3.365  -0.587   1.497  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.197  -0.444  -1.126  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.929   0.866  -0.299  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.190  -0.313  -0.323  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.168  -0.074  -0.931  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.162  -0.191  -2.318  1.00  0.00           O  
HETATM    9  O6  UNL     1      -1.011  -1.066  -0.434  1.00  0.00           O  
HETATM   10  C3  UNL     1      -1.694  -0.499   0.653  1.00  0.00           C  
HETATM   11  C4  UNL     1      -2.877  -1.352   0.989  1.00  0.00           C  
HETATM   12  O7  UNL     1      -2.378  -2.468   1.679  1.00  0.00           O  
HETATM   13  C5  UNL     1      -2.084   0.839   0.035  1.00  0.00           C  
HETATM   14  O8  UNL     1      -2.570   1.731   0.973  1.00  0.00           O  
HETATM   15  C6  UNL     1      -0.701   1.250  -0.461  1.00  0.00           C  
HETATM   16  O9  UNL     1      -0.751   2.217  -1.441  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.139  -1.505   1.220  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.715  -1.185  -0.740  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.034  -0.660   0.729  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.727  -1.114  -0.882  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.230   0.602  -2.748  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.033  -0.281   1.504  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.610  -0.829   1.621  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.318  -1.740   0.059  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.849  -3.029   1.045  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.788   0.693  -0.823  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.268   2.662   0.766  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.142   1.610   0.438  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.067   2.781  -1.323  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   17
CONECT    4   18
CONECT    5    6
CONECT    6    7   19   20
CONECT    7    8    9   15
CONECT    8   21
CONECT    9   10
CONECT   10   11   13   22
CONECT   11   12   23   24
CONECT   12   25
CONECT   13   14   15   26
CONECT   14   27
CONECT   15   16   28
CONECT   16   29
END

HMDB0001076
     RDKit          3D
Fructose 1-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3041    1.6591    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    0.4289    0.1577 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3646   -0.5874    1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -0.4441   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.8658   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -0.3132   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.0742   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1625   -0.1913   -2.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -1.0657   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.4994    0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8768   -1.3521    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -2.4685    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.8388    0.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5701    1.7309    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    1.2502   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7506    2.2165   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.5049    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -1.1845   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.6601    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -1.1144   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    0.6022   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.2811    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -0.8292    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.7401    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -3.0290    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    0.6929   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.6620    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.6104    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667    2.7813   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  1
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  1
 16 29  1  0
M  END

Synonyms

Value	Source
beta-D-Fructose 1-phosphate	ChEBI
b-D-Fructose 1-phosphate	Generator
b-D-Fructose 1-phosphoric acid	Generator
beta-D-Fructose 1-phosphoric acid	Generator
Β-D-fructose 1-phosphate	Generator
Β-D-fructose 1-phosphoric acid	Generator
Fructose 1-phosphoric acid	Generator
D-Fructose 1-phosphate	HMDB
D-Fructose-1-p	HMDB
D-Fructose-1-phosphate	HMDB
Fructose-1-p	HMDB
Fructose-1-phosphate	HMDB
b-D-Fructofuranose 1-phosphate	Generator
b-D-Fructofuranose 1-phosphoric acid	Generator
beta-D-Fructofuranose 1-phosphoric acid	Generator
Β-D-fructofuranose 1-phosphate	Generator
Β-D-fructofuranose 1-phosphoric acid	Generator

Molecular Formula

C₆H₁₃O₉P

Average Mass

260.1358

Monoisotopic Mass

260.029718526

IUPAC Name

{[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid

CAS Registry Number

15978-08-2

SMILES

OC[C@H]1O[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1

InChI Key

RHKKZBWRNHGJEZ-ARQDHWQXSA-N

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexose phosphates

Alternative Parents

Substituents

Hexose phosphate
Pentose phosphate
Pentose-5-phosphate
C-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Monoalkyl phosphate
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	33.4 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.9	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.23 m³·mol⁻¹	ChemAxon
Polarizability	21.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9510000000-71d828159b61f8342118	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-001i-2912320000-08ffe3d23f5fa5d6162c	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dm-9470000000-18ac582a370338a3f5f1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01oy-7390000000-1a5a72af8bb734e50eb8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-009y-9100000000-4f151f373d7730140f38	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-9270000000-5af91634007091008210	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-5cf3f457b8c6f6270b68	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4e6feccf18943de8c419	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1090000000-03030e5df4374fea160c	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9140000000-be637d8fd4ff371117c8	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9010000000-26f483248da003aafbdb	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0190000000-6beaa046be46044471be	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p2-6920000000-7fd7dcf4a4f1479d91b1	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-9100000000-60f4d9de70c1b7a7e1de	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces
Prostate

Tissue Locations

Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192590	Fructose-bisphosphate aldolase A	Enzyme	P04075	Homo sapiens
MMDBp0192591	Fructose-bisphosphate aldolase C	Enzyme	P09972	Homo sapiens
MMDBp0192592	Fructose-bisphosphate aldolase B	Enzyme	P05062	Homo sapiens
MMDBp0192803	Ketohexokinase	Enzyme	P50053	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0001526	Adenosine triphosphate	ADP	Not Available	Ketohexokinase	VMH	30371894
MMDBr0006935	Adenosine triphosphate	ADP	Not Available	Fructose-1-phosphate kinase	VMH	30371894
MMDBr0006936	D-Fructose	Fructose 1-phosphate	Not Available	D-fructose transport via PEP:Pyr PTS	VMH	30371894
MMDBr0007397	Fructose 1-phosphate	Dihydroxyacetone phosphate	Not Available	D-Fructose 1-Phosphate D-Glyceraldehyde-3-Phosphate-Lyase	VMH	30371894
MMDBr0010933	Fructose 1-phosphate	D-Fructose	Not Available	Fructose-1-phosphatase	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	182	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	384	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	124	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	124	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human supragingival plaque; Human subgingival plaque; Human gastric fluid; Human urine	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	2		Metabolic reconstruction
Bacteria	Tenericutes	4	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001076

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022410

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

139419

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Alvarez E, Roncero I, Chowen JA, Vazquez P, Blazquez E: Evidence that glucokinase regulatory protein is expressed and interacts with glucokinase in rat brain. J Neurochem. 2002 Jan;80(1):45-53. doi: 10.1046/j.0022-3042.2001.00677.x. [PubMed:11796742 ]
Watford M: Small amounts of dietary fructose dramatically increase hepatic glucose uptake through a novel mechanism of glucokinase activation. Nutr Rev. 2002 Aug;60(8):253-7. doi: 10.1301/002966402320289377. [PubMed:12199300 ]
Malaisse WJ: [Metabolic interactions between glucose and fructose]. Bull Mem Acad R Med Belg. 2002;157(7-9):349-52; discussion 352-3. [PubMed:12647375 ]
Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Showing metabocard for Fructose 1-phosphate (MMDBc0029545)

MOL for #<Metabolite:0x00007f5a8cacf9e8>

3D MOL for #<Metabolite:0x00007f5a8cacf9e8>

3D SDF for #<Metabolite:0x00007f5a8cacf9e8>

3D-SDF for #<Metabolite:0x00007f5a8cacf9e8>

PDB for #<Metabolite:0x00007f5a8cacf9e8>

3D PDB for #<Metabolite:0x00007f5a8cacf9e8>

SMILES for #<Metabolite:0x00007f5a8cacf9e8>

INCHI for #<Metabolite:0x00007f5a8cacf9e8>

Structure for #<Metabolite:0x00007f5a8cacf9e8>

3D Structure for #<Metabolite:0x00007f5a8cacf9e8>