MiMeDB: Showing metabocard for Mannitol 1-phosphate (MMDBc0030370)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:05:37 UTC

Update Date

2022-08-31 17:49:50 UTC

Metabolite ID

MMDBc0030370

Metabolite Identification

Common Name

Mannitol 1-phosphate

Description

Mannitol-1-phosphate is a sugar alcohol. Mannitol-1-phosphate dehydrogenase (EC 1.1.1.17) reduces fructose 6-phosphate into mannitol 1-phosphate, in the mannitol cycle of organisms such as Lactobacillus plantarum, a lactic acid bacterium found in many fermented food products and in the gastrointestinal tract of mammals. (HMDB) This redox reaction also occurs in E. coli, catalyzed by mannitol-1-phosphate 5-dehydrogenase which is encoded by gene mtlD. (EcoCyc) In E. coli, the transport of mannitol into the cell is done through a phosphotransferase system which attaches a phosphate to mannitol, producing mannitol 1-phosphate. (KEGG)

Structure

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

HMDB0001530
     RDKit          3D
Mannitol 1-phosphate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9249    0.1250    0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    0.4316   -0.3815 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2255   -0.2549   -1.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.0941   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.2419    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.5838    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.0831    1.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1258    0.7213    2.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -0.1400    0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1833   -0.9423   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.6812    0.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5817   -1.9535    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.7969   -0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2527   -1.6890   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    0.5265   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.4636   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -0.2873   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    2.3661   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    1.5537    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    0.7440    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.0757    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    1.4771    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    0.9090   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -1.7211   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -0.0355    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -2.4877    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -1.1701    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -2.4852   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    0.8918   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    0.3389   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    1.8187   -0.4369 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  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  1
  8 22  1  0
  9 23  1  6
 10 24  1  0
 11 25  1  1
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
M  END


  Mrv1652309042000242D          

 16 15  0  0  0  0            999 V2000
 9997.5893 9997.7261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8747 9998.1382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3033 9998.1382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5893 9996.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1600 9997.7261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8747 9998.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0188 9997.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3033 9998.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4453 9998.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1600 9996.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7341 9998.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7307 9997.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4475 9997.7261    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0373 9997.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1630 9998.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8619 9997.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030370

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
GACTWZZMVMUKNG-KVTDHHQDSA-N

> <FORMULA>
C6H15O9P

> <MOLECULAR_WEIGHT>
262.1517

> <EXACT_MASS>
262.04536859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.534527231330248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.8535848799999997

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51775442851501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919441062189174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742116175053397

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
49.27649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mannitol-1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001530
     RDKit          3D
Mannitol 1-phosphate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9249    0.1250    0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    0.4316   -0.3815 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2255   -0.2549   -1.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.0941   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.2419    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.5838    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.0831    1.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1258    0.7213    2.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -0.1400    0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1833   -0.9423   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.6812    0.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5817   -1.9535    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.7969   -0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2527   -1.6890   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    0.5265   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.4636   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -0.2873   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    2.3661   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    1.5537    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    0.7440    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.0757    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    1.4771    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    0.9090   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -1.7211   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -0.0355    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -2.4877    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -1.1701    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -2.4852   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    0.8918   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    0.3389   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    1.8187   -0.4369 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  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  1
  8 22  1  0
  9 23  1  6
 10 24  1  0
 11 25  1  1
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  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  C   UNK     0    8662.1678662.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.8338663.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8663.4998663.191   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8662.1678660.882   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8659.4998662.422   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8660.8338664.731   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8664.8358662.422   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8663.4998664.731   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8658.1658663.191   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8659.4998660.882   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8666.1708663.191   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8656.8318662.422   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0    8667.5028662.422   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0    8666.7368661.088   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8668.8388663.191   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8668.2768661.088   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1                                                            
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11                                                       
CONECT    8    3                                                            
CONECT    9    5   12                                                       
CONECT   10    5                                                            
CONECT   11    7   13                                                       
CONECT   12    9                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0001530
HETATM    1  O1  UNL     1       4.925   0.125   0.634  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.845   0.432  -0.382  1.00  0.00           P  
HETATM    3  O2  UNL     1       4.226  -0.255  -1.878  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.642   2.094  -0.578  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.396  -0.242   0.142  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.798   0.584   1.099  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.489  -0.083   1.533  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.126   0.721   2.486  1.00  0.00           O  
HETATM    9  C3  UNL     1      -0.418  -0.140   0.311  1.00  0.00           C  
HETATM   10  O6  UNL     1       0.183  -0.942  -0.655  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.736  -0.681   0.754  1.00  0.00           C  
HETATM   12  O7  UNL     1      -1.582  -1.953   1.301  1.00  0.00           O  
HETATM   13  C5  UNL     1      -2.736  -0.797  -0.371  1.00  0.00           C  
HETATM   14  O8  UNL     1      -2.253  -1.689  -1.325  1.00  0.00           O  
HETATM   15  C6  UNL     1      -2.980   0.527  -1.056  1.00  0.00           C  
HETATM   16  O9  UNL     1      -3.471   1.464  -0.130  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.192  -0.287  -2.055  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.139   2.366  -1.377  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.572   1.554   0.617  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.445   0.744   1.975  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.693  -1.076   1.955  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.573   1.477   2.060  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.528   0.909  -0.034  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.630  -1.721  -0.254  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.128  -0.035   1.564  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.899  -2.488   0.864  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.694  -1.170   0.005  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.846  -2.485  -1.412  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.105   0.892  -1.605  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.775   0.339  -1.821  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.324   1.819  -0.437  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   21
CONECT    8   22
CONECT    9   10   11   23
CONECT   10   24
CONECT   11   12   13   25
CONECT   12   26
CONECT   13   14   15   27
CONECT   14   28
CONECT   15   16   29   30
CONECT   16   31
END

HMDB0001530
     RDKit          3D
Mannitol 1-phosphate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9249    0.1250    0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    0.4316   -0.3815 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2255   -0.2549   -1.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.0941   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.2419    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.5838    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.0831    1.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1258    0.7213    2.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -0.1400    0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1833   -0.9423   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.6812    0.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5817   -1.9535    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.7969   -0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2527   -1.6890   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    0.5265   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.4636   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -0.2873   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    2.3661   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    1.5537    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    0.7440    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.0757    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    1.4771    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    0.9090   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -1.7211   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -0.0355    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -2.4877    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -1.1701    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -2.4852   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    0.8918   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    0.3389   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    1.8187   -0.4369 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  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  1
  8 22  1  0
  9 23  1  6
 10 24  1  0
 11 25  1  1
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
M  END

Synonyms

Value	Source
Mannitol 1-phosphoric acid	Generator
D-Mannitol-1-phosphate	HMDB
Mannitol-1-P	HMDB
Mannitol-1-phosphate	HMDB, MeSH
D-Mannitol 1-phosphate	HMDB
D-Mannitol 6-phosphate	HMDB
Mannitol 1-phosphate	HMDB

Molecular Formula

C₆H₁₅O₉P

Average Mass

262.1517

Monoisotopic Mass

262.04536859

IUPAC Name

{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid

Traditional Name

mannitol-1-phosphate

CAS Registry Number

15806-48-1

SMILES

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

InChI Identifier

InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1

InChI Key

GACTWZZMVMUKNG-KVTDHHQDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Monosaccharide phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alditol 1-phosphate (CHEBI:16298 )
hexitol phosphate (CHEBI:16298 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	26.6 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.9	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.28 m³·mol⁻¹	ChemAxon
Polarizability	21.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018834	Fructose 6-phosphate	Mannitol 1-phosphate	Mannitol-1-phosphate 5-dehydrogenase	Dehydrogenation	PathBank	31602464
MMDBr0024907	Mannitol	L-Histidine	PTS system mannitol-specific EIICB component	Phosphorylation	RHEA	34755880

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/Eubacteria	Proteobacteria	73	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Pig ; River trout ; Human sputum; Human subgingival plaque; Chicken	Unknown
Bacteria	Proteobacteria	3	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Pig ; River trout ; Human sputum; Human subgingival plaque; Chicken	Unknown
Eukaryota/Fungi	Ascomycota	23	Human feces; Human supragingival plaque
Bacteria/Eubacteria	Firmicutes	53	Human feces; Human ; Cattle
Bacteria/Eubacteria	Actinobacteria	4
Bacteria/Eubacteria	Tenericutes	3	Human

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0001530

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130418

PDB ID

Not Available

ChEBI ID

16298

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Mannitol 1-phosphate (MMDBc0030370)

MOL for #<Metabolite:0x00007f9238638540>

3D MOL for #<Metabolite:0x00007f9238638540>

3D SDF for #<Metabolite:0x00007f9238638540>

3D-SDF for #<Metabolite:0x00007f9238638540>

PDB for #<Metabolite:0x00007f9238638540>

3D PDB for #<Metabolite:0x00007f9238638540>

SMILES for #<Metabolite:0x00007f9238638540>

INCHI for #<Metabolite:0x00007f9238638540>

Structure for #<Metabolite:0x00007f9238638540>

3D Structure for #<Metabolite:0x00007f9238638540>