MiMeDB: Showing metabocard for 1D-Myo-inositol 3,4-bisphosphate (MMDBc0047792)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:42:52 UTC

Update Date

2022-09-01 01:56:53 UTC

Metabolite ID

MMDBc0047792

Metabolite Identification

Common Name

1D-Myo-inositol 3,4-bisphosphate

Description

D-myo-Inositol 3,4-bisphosphate, also known as inositol 3,4-bisphosphoric acid, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. D-myo-Inositol 3,4-bisphosphate exists in all eukaryotes, ranging from yeast to plants to humans. D-myo-Inositol 3,4-bisphosphate has been detected, but not quantified in, several different foods, such as sorghums (Sorghum bicolor), garden rhubarbs (Rheum rhabarbarum), ohelo berries (Vaccinium reticulatum), green beans (Phaseolus vulgaris), and shiitakes (Lentinus edodes). This could make D-myo-inositol 3,4-bisphosphate a potential biomarker for the consumption of these foods. D-myo-Inositol 3,4-bisphosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on D-myo-Inositol 3,4-bisphosphate.

Structure

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

HMDB0006235
     RDKit          3D
D-myo-Inositol 3,4-bisphosphate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.1075    2.0450   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    1.9194   -0.9829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9252    3.2232   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    1.8988   -2.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.4718   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.4029    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2387   -0.7637    1.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4942   -0.3673    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.8920    0.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2483   -1.5341   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -2.1154   -0.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2481   -3.4901   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.4531    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3097   -1.7142   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    0.0522    0.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7004    0.7459    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    1.7580    0.5649 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0088    2.0390    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    3.2288    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    1.1507   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    3.3263   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.1984   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    1.3015    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.0960    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -1.0762    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -2.8183    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -2.2409   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.6814   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -3.7697    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -1.8388    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.5429   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.3415   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.5571    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.7335   -0.7877 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  7 24  1  1
  8 25  1  0
  9 26  1  1
 10 27  1  0
 11 28  1  6
 12 29  1  0
 13 30  1  1
 14 31  1  0
 15 32  1  6
 19 33  1  0
 20 34  1  0
M  END


  Mrv1652309042000312D          

 20 20  0  0  0  0            999 V2000
 9999.687810000.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6878 9999.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.4025 9999.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1169 9999.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.117010000.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.402410000.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.4024 9998.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6876 9998.0654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0997 9997.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9728 9998.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2756 9997.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.976110000.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9749 9999.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.402010001.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.828110000.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8328 9999.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8323 9998.4774    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.6574 9998.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1160 9998.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2442 9997.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3  7  1  1  0  0  0
  2 13  1  6  0  0  0
  1 12  1  1  0  0  0
  6 14  1  6  0  0  0
  5 15  1  6  0  0  0
 17 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 16 17  1  0  0  0  0
  4 16  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047792

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
MCKAJXMRULSUKI-CNWJWELYSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.03042167028287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-4.029141714666666

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.290193047050951

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6564929747342663

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646813811123052

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
57.520799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006235
     RDKit          3D
D-myo-Inositol 3,4-bisphosphate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.1075    2.0450   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    1.9194   -0.9829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9252    3.2232   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    1.8988   -2.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.4718   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.4029    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2387   -0.7637    1.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4942   -0.3673    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.8920    0.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2483   -1.5341   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -2.1154   -0.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2481   -3.4901   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.4531    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3097   -1.7142   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    0.0522    0.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7004    0.7459    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    1.7580    0.5649 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0088    2.0390    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    3.2288    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    1.1507   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    3.3263   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.1984   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    1.3015    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.0960    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -1.0762    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -2.8183    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -2.2409   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.6814   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -3.7697    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -1.8388    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.5429   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.3415   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.5571    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.7335   -0.7877 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  7 24  1  1
  8 25  1  0
  9 26  1  1
 10 27  1  0
 11 28  1  6
 12 29  1  0
 13 30  1  1
 14 31  1  0
 15 32  1  6
 19 33  1  0
 20 34  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    8666.0848667.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.0848666.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.4188665.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8668.7528666.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8668.7528667.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8667.4188668.443   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8667.4188663.825   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0    8666.0848663.055   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0    8666.8538661.726   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8664.7498663.825   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8665.3148661.726   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8664.7558668.443   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8664.7538665.362   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8667.4178669.976   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8670.0798668.438   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8670.0888665.368   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0    8670.0878663.824   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0    8671.6278663.826   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8668.7508663.051   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8670.8568662.490   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   15                                                  
CONECT    6    1    5   14                                                  
CONECT    7    8    3                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    6                                                            
CONECT   15    5                                                            
CONECT   16   17    4                                                       
CONECT   17   20   19   18   16                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0006235
HETATM    1  O1  UNL     1      -3.107   2.045  -0.005  1.00  0.00           O  
HETATM    2  P1  UNL     1      -1.971   1.919  -0.983  1.00  0.00           P  
HETATM    3  O2  UNL     1      -0.925   3.223  -0.768  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.551   1.899  -2.584  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.152   0.472  -0.737  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.560   0.403   0.524  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.239  -0.764   1.250  1.00  0.00           C  
HETATM    8  O5  UNL     1      -2.494  -0.367   1.718  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.341  -1.892   0.258  1.00  0.00           C  
HETATM   10  O6  UNL     1      -2.248  -1.534  -0.762  1.00  0.00           O  
HETATM   11  C4  UNL     1       0.016  -2.115  -0.346  1.00  0.00           C  
HETATM   12  O7  UNL     1       0.248  -3.490  -0.434  1.00  0.00           O  
HETATM   13  C5  UNL     1       1.124  -1.453   0.478  1.00  0.00           C  
HETATM   14  O8  UNL     1       2.310  -1.714  -0.209  1.00  0.00           O  
HETATM   15  C6  UNL     1       0.909   0.052   0.407  1.00  0.00           C  
HETATM   16  O9  UNL     1       1.700   0.746   1.279  1.00  0.00           O  
HETATM   17  P2  UNL     1       2.822   1.758   0.565  1.00  0.00           P  
HETATM   18  O10 UNL     1       4.009   2.039   1.419  1.00  0.00           O  
HETATM   19  O11 UNL     1       2.054   3.229   0.226  1.00  0.00           O  
HETATM   20  O12 UNL     1       3.380   1.151  -0.919  1.00  0.00           O  
HETATM   21  H1  UNL     1      -0.317   3.326  -1.564  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.503   2.198  -2.621  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.731   1.301   1.134  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.633  -1.096   2.117  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.173  -1.076   1.603  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.709  -2.818   0.753  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.244  -2.241  -1.453  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.034  -1.681  -1.367  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.903  -3.770   0.233  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.162  -1.839   1.494  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.224  -2.543  -0.746  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.216   0.342  -0.622  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.514   3.557   0.985  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.274   0.734  -0.788  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   21
CONECT    4   22
CONECT    5    6
CONECT    6    7   15   23
CONECT    7    8    9   24
CONECT    8   25
CONECT    9   10   11   26
CONECT   10   27
CONECT   11   12   13   28
CONECT   12   29
CONECT   13   14   15   30
CONECT   14   31
CONECT   15   16   32
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   33
CONECT   20   34
END

HMDB0006235
     RDKit          3D
D-myo-Inositol 3,4-bisphosphate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.1075    2.0450   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    1.9194   -0.9829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9252    3.2232   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    1.8988   -2.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.4718   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.4029    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2387   -0.7637    1.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4942   -0.3673    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.8920    0.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2483   -1.5341   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -2.1154   -0.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2481   -3.4901   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.4531    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3097   -1.7142   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    0.0522    0.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7004    0.7459    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    1.7580    0.5649 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0088    2.0390    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    3.2288    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    1.1507   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    3.3263   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.1984   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    1.3015    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.0960    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -1.0762    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -2.8183    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -2.2409   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.6814   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -3.7697    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -1.8388    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.5429   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.3415   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.5571    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.7335   -0.7877 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  7 24  1  1
  8 25  1  0
  9 26  1  1
 10 27  1  0
 11 28  1  6
 12 29  1  0
 13 30  1  1
 14 31  1  0
 15 32  1  6
 19 33  1  0
 20 34  1  0
M  END

Synonyms

Value	Source
Inositol 3,4-bisphosphate	ChEBI
1D-Myo-inositol 3,4-bisphosphate	Kegg
Inositol 3,4-bisphosphoric acid	Generator
1D-Myo-inositol 3,4-bisphosphoric acid	Generator
D-Myo-inositol 3,4-bisphosphoric acid	Generator
Myo-inositol 1,2-bisphosphate	MeSH
Inositol 1,2-bisphosphate	MeSH
Inositol 3,4-diphosphate	MeSH
D-myo-Inositol 3,4-bisphosphate	ChEBI
1D-myo-Inositol 3,4-bis(dihydrogen phosphate)	HMDB
1D-myo-Inositol 3,4-diphosphate	HMDB
D-myo-Inositol 3,4-diphosphate	HMDB
Ins(3,4)P2	HMDB

Molecular Formula

C₆H₁₄O₁₂P₂

Average Mass

340.1157

Monoisotopic Mass

339.996048936

IUPAC Name

{[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O

InChI Identifier

InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1

InChI Key

MCKAJXMRULSUKI-CNWJWELYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Monoalkyl phosphate
Cyclohexanol
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

myo-inositol bisphosphate (CHEBI:28858 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	23.7 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	0.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.52 m³·mol⁻¹	ChemAxon
Polarizability	25.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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	splash10-0002-9332000000-8240ef1e1d222135238a	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-03dj-7623359000-6fa30722f77bc0d30a53	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	splash10-0006-2029000000-1195e7ce60913971906d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-2029000000-c3e0fac36289e655819f	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000w-8920000000-3aa518a31c4e7bc4857c	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-4009000000-40bb88d61d505ce29206	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9012000000-a144b2a1549f5a9a9b8a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-39772b52beaff83371d8	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-409ec2d369e3f269fc61	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-5019000000-a075f0feafe96011f40e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-bf2ab86f786e898fef12	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-0c0a6b1789da56429e47	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-2bca498d8c364bcc7d7a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9200000000-a1cf4bb6ded70dff4186	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces

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
MMDBp0192030	Inositol polyphosphate 1-phosphatase	Unknown	P49441	Homo sapiens
MMDBp0193894	Type II inositol 3,4-bisphosphate 4-phosphatase	Enzyme	O15327	Homo sapiens
MMDBp0194027	Type I inositol 3,4-bisphosphate 4-phosphatase	Enzyme	Q96PE3	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001663	Inositol 1,3,4-trisphosphate	1D-Myo-inositol 3,4-bisphosphate	inositol polyphosphate-1-phosphatase	VMH	2906139 8390685
MMDBr0001676	1D-Myo-inositol 3,4-bisphosphate	Myo-inositol 1-phosphate	inositol polyphosphate-4-phosphatase, type I, 107kDa	VMH	2906139 7608176 9295334
MMDBr0004685	Phosphatidylinositol-3,4,5-trisphosphate	1D-Myo-inositol 3,4-bisphosphate	Not Available	VMH	7556092

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

External Links

HMDB ID

HMDB0006235

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023852

KNApSAcK ID

Not Available

Chemspider ID

389196

KEGG Compound ID

C04063

BioCyc ID

D-MYO-INOSITOL-34-BISPHOSPHATE

BiGG ID

43066

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440211

PDB ID

Not Available

ChEBI ID

28858

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Jackson SP, Schoenwaelder SM, Matzaris M, Brown S, Mitchell CA: Phosphatidylinositol 3,4,5-trisphosphate is a substrate for the 75 kDa inositol polyphosphate 5-phosphatase and a novel 5-phosphatase which forms a complex with the p85/p110 form of phosphoinositide 3-kinase. EMBO J. 1995 Sep 15;14(18):4490-500. doi: 10.1002/j.1460-2075.1995.tb00128.x. [PubMed:7556092 ]
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 ]

Showing metabocard for 1D-Myo-inositol 3,4-bisphosphate (MMDBc0047792)

MOL for #<Metabolite:0x00007fecf05b1258>

3D MOL for #<Metabolite:0x00007fecf05b1258>

3D SDF for #<Metabolite:0x00007fecf05b1258>

3D-SDF for #<Metabolite:0x00007fecf05b1258>

PDB for #<Metabolite:0x00007fecf05b1258>

3D PDB for #<Metabolite:0x00007fecf05b1258>

SMILES for #<Metabolite:0x00007fecf05b1258>

INCHI for #<Metabolite:0x00007fecf05b1258>

Structure for #<Metabolite:0x00007fecf05b1258>

3D Structure for #<Metabolite:0x00007fecf05b1258>