MiMeDB: Showing metabocard for Myo-inositol 1-phosphate (MMDBc0029480)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:23:59 UTC

Update Date

2022-08-31 10:31:30 UTC

Metabolite ID

MMDBc0029480

Metabolite Identification

Common Name

Myo-inositol 1-phosphate

Description

Myo-inositol 1-phosphate is an inositol having myo- configuration substituted at position 1 by a phosphate group. (ChEBI) There are 2 stereoisomers of myo-inositol 1-phosphate: 1D-myo-inositol 1-phosphate and 1L-myo-inositol 1-phosphate. The D-isomer is the isomer that is more commonly referred to when discussing myo-inositol 1-phosphate (in KEGG, for example), and is a constituent of phospholipids and inositol polyphosphates. The L-isomer is also known as 1D-myo-inositol 3-phosphate. (EcoCyc) The enzyme myo-inositol-1(or 4)-monophosphatase (an inositol monophosphatase) (EC:3.1.3.25) catalyzes the removal of the phosphate group from both isomers of myo-inositol 1-phosphate. (KEGG)

Structure

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

HMDB0006814
     RDKit          3D
D-myo-Inositol 3-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0580    1.0871    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    0.5548    0.1222 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8349    1.0774   -1.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -1.1482    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.0360    0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.0146   -0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1075   -0.3462    1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2282    0.7166    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.9238    0.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1386   -1.0367    2.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -0.1210   -0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7881   -0.9598   -1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    0.9852   -0.7321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3651    2.0622    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    0.3936   -1.1856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5499   -0.8045   -1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    0.9735   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.5026   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.8493   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -1.1343    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    1.2562    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -1.9664    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -1.9565    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    0.3391    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -1.1249   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    1.2895   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    2.0970    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.0192   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -1.0276   -2.5607 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
 15  6  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  6
  7 20  1  1
  8 21  1  0
  9 22  1  6
 10 23  1  0
 11 24  1  1
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  6
 16 29  1  0
M  END


  Mrv1652303062020202D          

 16 16  0  0  0  0            999 V2000
 9998.976110000.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9752 9999.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.829710000.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 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
10000.402510001.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4024 9998.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8307 9999.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8302 9998.4784    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.6533 9998.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1158 9998.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2412 9997.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  1  0  0  0
  5  2  1  6  0  0  0
  8  3  1  6  0  0  0
  9 10  1  6  0  0  0
  6 11  1  1  0  0  0
 12 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
  7 12  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029480

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1

> <INCHI_KEY>
INAPMGSXUVUWAF-PTQMNWPWSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.634480013236395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.9055756833333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.194111788919007

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645813019693807

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
46.6479

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myo-inositol 1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006814
     RDKit          3D
D-myo-Inositol 3-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0580    1.0871    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    0.5548    0.1222 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8349    1.0774   -1.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -1.1482    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.0360    0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.0146   -0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1075   -0.3462    1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2282    0.7166    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.9238    0.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1386   -1.0367    2.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -0.1210   -0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7881   -0.9598   -1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    0.9852   -0.7321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3651    2.0622    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    0.3936   -1.1856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5499   -0.8045   -1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    0.9735   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.5026   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.8493   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -1.1343    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    1.2562    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -1.9664    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -1.9565    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    0.3391    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -1.1249   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    1.2895   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    2.0970    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.0192   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -1.0276   -2.5607 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
 15  6  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  6
  7 20  1  1
  8 21  1  0
  9 22  1  6
 10 23  1  0
 11 24  1  1
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  6
 16 29  1  0
M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  O   UNK     0    8664.7558668.443   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8664.7548665.363   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8670.0828668.440   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8666.0848667.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8666.0848666.133   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8667.4188665.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8668.7528666.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.7528667.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.4188668.443   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8667.4188669.978   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8667.4188663.825   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8670.0848665.367   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0    8670.0838663.826   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0    8671.6198663.827   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8668.7498663.055   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8670.8508662.495   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    5    9    1                                                  
CONECT    5    4    6    2                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9    3                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12   13    7                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0006814
HETATM    1  O1  UNL     1       4.058   1.087   1.232  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.179   0.555   0.122  1.00  0.00           P  
HETATM    3  O2  UNL     1       3.835   1.077  -1.343  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.307  -1.148   0.148  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.576   1.036   0.309  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.676   0.015  -0.042  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.107  -0.346   1.190  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.228   0.717   2.082  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.458  -0.924   0.893  1.00  0.00           C  
HETATM   10  O6  UNL     1      -2.139  -1.037   2.107  1.00  0.00           O  
HETATM   11  C4  UNL     1      -2.286  -0.121  -0.044  1.00  0.00           C  
HETATM   12  O7  UNL     1      -2.788  -0.960  -1.064  1.00  0.00           O  
HETATM   13  C5  UNL     1      -1.536   0.985  -0.732  1.00  0.00           C  
HETATM   14  O8  UNL     1      -1.365   2.062   0.122  1.00  0.00           O  
HETATM   15  C6  UNL     1      -0.208   0.394  -1.186  1.00  0.00           C  
HETATM   16  O9  UNL     1      -0.550  -0.805  -1.856  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.826   0.973  -1.262  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.321  -1.503  -0.782  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.302  -0.849  -0.354  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.474  -1.134   1.726  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.591   1.256   2.146  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.323  -1.966   0.499  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.386  -1.957   2.308  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.176   0.339   0.445  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.741  -1.125  -0.960  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.064   1.289  -1.662  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.178   2.097   0.717  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.293   1.019  -1.940  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.095  -1.028  -2.561  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   15   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   13   24
CONECT   12   25
CONECT   13   14   15   26
CONECT   14   27
CONECT   15   16   28
CONECT   16   29
END

HMDB0006814
     RDKit          3D
D-myo-Inositol 3-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0580    1.0871    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    0.5548    0.1222 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8349    1.0774   -1.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -1.1482    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.0360    0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.0146   -0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1075   -0.3462    1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2282    0.7166    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.9238    0.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1386   -1.0367    2.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -0.1210   -0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7881   -0.9598   -1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    0.9852   -0.7321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3651    2.0622    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    0.3936   -1.1856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5499   -0.8045   -1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    0.9735   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.5026   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.8493   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -1.1343    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    1.2562    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -1.9664    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -1.9565    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    0.3391    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -1.1249   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    1.2895   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    2.0970    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.0192   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -1.0276   -2.5607 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
 15  6  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  6
  7 20  1  1
  8 21  1  0
  9 22  1  6
 10 23  1  0
 11 24  1  1
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  6
 16 29  1  0
M  END

Synonyms

Value	Source
1D-Myo-inositol 3-monophosphate	ChEBI
1l-Myo-inositol 1-phosphate	ChEBI
D-Myo-inositol 3-monophosphate	ChEBI
Inositol 3-phosphate	ChEBI
L-Myo-inositol 1-phosphate	ChEBI
Myoinositol 3-phosphate	ChEBI
Myo-inositol 3-phosphate	Kegg
Myo-inositol 3-monophosphate	Kegg
Inositol 3-monophosphate	Kegg
1D-Myo-inositol 3-monophosphoric acid	Generator
1l-Myo-inositol 1-phosphoric acid	Generator
D-Myo-inositol 3-monophosphoric acid	Generator
Inositol 3-phosphoric acid	Generator
L-Myo-inositol 1-phosphoric acid	Generator
Myoinositol 3-phosphoric acid	Generator
Myo-inositol 3-phosphoric acid	Generator
Myo-inositol 3-monophosphoric acid	Generator
Inositol 3-monophosphoric acid	Generator
D-Myo-inositol 3-phosphoric acid	Generator
Myo-inositol 1-phosphoric acid	HMDB
1-(Dihydrogen phosphate) DL-myo-inositol	HMDB
1-(Dihydrogen phosphate) myo-inositol	HMDB
DL-Myo-inositol 1-phosphate	HMDB
Myo-inositol 1-monophosphate	HMDB
Myo-inositol-1-phosphate	HMDB
Myoinositol 1-phosphate	HMDB
1D-Myo-inositol 1-phosphoric acid	HMDB
D-myo-Inositol 3-phosphate	ChEBI

Molecular Formula

C₆H₁₃O₉P

Average Mass

260.1358

Monoisotopic Mass

260.029718526

IUPAC Name

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

Traditional Name

myo-inositol 1-phosphate

CAS Registry Number

573-35-3

SMILES

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

InChI Identifier

InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1

InChI Key

INAPMGSXUVUWAF-PTQMNWPWSA-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 monophosphate (CHEBI:18169 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	39.5 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.9	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3.6	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	2	ChemAxon
Refractivity	46.65 m³·mol⁻¹	ChemAxon
Polarizability	20.63 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
GC-MS	GC-MS Spectrum - GC-MS (7 TMS)	splash10-014i-1559000000-8a2b9550f104f28e0f7d	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (7 TMS)	splash10-014i-0149000000-db7a2abef248fd1db09b	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-1559000000-8a2b9550f104f28e0f7d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-0149000000-db7a2abef248fd1db09b	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9650000000-12db07845ff78aa5511d	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-0a4i-2601259000-2775d0992be57f9b2782	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2390000000-872b3b8044fff0ad80a9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-2290000000-122539b694f8b31100a9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9700000000-bed069cf85feb1dc4ab8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4190000000-ea44c00eea91f419e692	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9220000000-d6c08f18832b9de73a53	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-3c92a73868c327380526	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-05d6010bb4bbf2b0c228	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-9280000000-69bd06f4ab8866ad9db1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9000000000-f3e6675946c65f8f8f07	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-89fa9427c518aa95bbd0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0190000000-fa4c1ecfe995d290a153	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-fc4055901243469636ad	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

Not Available

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
MMDBp0192483	Inositol monophosphatase 1	Unknown	P29218	Homo sapiens
MMDBp0192723	Inositol monophosphatase 2	Unknown	O14732	Homo sapiens
MMDBp0193894	Type II inositol 3,4-bisphosphate 4-phosphatase	Enzyme	O15327	Homo sapiens
MMDBp0194020	Inositol-3-phosphate synthase 1	Unknown	Q9NPH2	Homo sapiens
MMDBp0194027	Type I inositol 3,4-bisphosphate 4-phosphatase	Enzyme	Q96PE3	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0001676	Water	Myo-inositol 1-phosphate	Inositol polyphosphate-4-phosphatase, type i, 107kda	Inositol-3, 4-Bisphosphate 4-Phosphatase	VMH	2906139 7608176 9295334
MMDBr0007903	Water	myo-Inositol	Not Available	Myo-Inositol 3-Phosphatase	VMH; KEGG	30371894
MMDBr0010383	Glucose 6-phosphate	Myo-inositol 1-phosphate	Inositol-3-phosphate synthase 1	1D-Myo-Inositol-3-Phosphate Lyase (Isomerizing)	VMH; KEGG	30371894
MMDBr0020003	Myo-inositol 1-phosphate	myo-Inositol	Inositol monophosphatase 1	Dephosphorylation	PathBank	31602464

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	157	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	214	Human feces; Human ; Human sputum; Human saliva; Human urine; Human supragingival plaque; Cattle ; Human subgingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	95	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	78	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Archaea	Euryarchaeota	2		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

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

External Links

HMDB ID

HMDB0006814

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021907

KNApSAcK ID

Not Available

Chemspider ID

17215924

KEGG Compound ID

C04006

BioCyc ID

1-L-MYO-INOSITOL-1-P

BiGG ID

Not Available

Wikipedia Link

Inositol phosphate

METLIN ID

5223

PubChem Compound

440194

PDB ID

Not Available

ChEBI ID

18169

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Myo-inositol 1-phosphate (MMDBc0029480)

MOL for #<Metabolite:0x00007fa4c071c9d0>

3D MOL for #<Metabolite:0x00007fa4c071c9d0>

3D SDF for #<Metabolite:0x00007fa4c071c9d0>

3D-SDF for #<Metabolite:0x00007fa4c071c9d0>

PDB for #<Metabolite:0x00007fa4c071c9d0>

3D PDB for #<Metabolite:0x00007fa4c071c9d0>

SMILES for #<Metabolite:0x00007fa4c071c9d0>

INCHI for #<Metabolite:0x00007fa4c071c9d0>

Structure for #<Metabolite:0x00007fa4c071c9d0>

3D Structure for #<Metabolite:0x00007fa4c071c9d0>