MiMeDB: Showing metabocard for 1D-myo-inositol 1-phosphate (MMDBc0033096)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:34:37 UTC

Update Date

2024-04-20 06:14:36 UTC

Metabolite ID

MMDBc0033096

Metabolite Identification

Common Name

1D-myo-inositol 1-phosphate

Description

myo-Inositol 6-phosphate, also known as I6P or Ins(6)P, 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. Inositol phosphate is an intermediate step in the metabolism of glucose-6-phosphate into myo-inositol. myo-Inositol is synthesized from glucose-6-phosphate (G-6-P) in two steps. First, G-6-P is isomerized by INYNA1 into myo-inositol 1-phosphate, which is then dephosphorylated by IMPA1 to give myo-inositol.

Structure

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

HMDB0000213
     RDKit          3D
myo-Inositol 1-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.9287   -0.7256    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -0.4242    0.3372 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3471    1.2332    0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -1.3136   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.8435    0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.0682   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862   -0.6696   -1.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1897    0.1019   -2.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.0456   -0.6025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4488   -1.9946    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.2000   -0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5350    0.8462   -1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.1582    0.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2590    1.4078    1.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    0.6743    1.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2702   -0.1627    2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    1.4435   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -1.0775   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.8315   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.6269   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.4369   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.5005   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.8778    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.0852    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    1.6236   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    2.1673    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.5503    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    1.5791    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -0.1009    2.7911 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  6
  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  1
 16 29  1  0
M  END


  Mrv1652309032023572D          

 16 16  0  0  0  0            999 V2000
 9998.231410000.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2304 9998.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.084710000.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0857 9998.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6575 9997.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9431 9999.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9430 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6576 9998.5566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3720 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3721 9999.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.657510000.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.657610001.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.372310001.4410    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.960310002.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.087110001.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.784310002.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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
 10 11  1  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  6  0  0  0
  8  5  1  1  0  0  0
  9  4  1  6  0  0  0
 10  3  1  6  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
 11 12  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033096

> <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-/m1/s1

> <INCHI_KEY>
INAPMGSXUVUWAF-UOTPTPDRSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.135

> <EXACT_MASS>
260.029718997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.713995302463452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3R,4S,5S,6R)-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>
inositol 1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000213
     RDKit          3D
myo-Inositol 1-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.9287   -0.7256    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -0.4242    0.3372 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3471    1.2332    0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -1.3136   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.8435    0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.0682   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862   -0.6696   -1.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1897    0.1019   -2.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.0456   -0.6025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4488   -1.9946    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.2000   -0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5350    0.8462   -1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.1582    0.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2590    1.4078    1.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    0.6743    1.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2702   -0.1627    2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    1.4435   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -1.0775   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.8315   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.6269   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.4369   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.5005   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.8778    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.0852    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    1.6236   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    2.1673    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.5503    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    1.5791    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -0.1009    2.7911 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  6
  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  1
 16 29  1  0
M  END

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  O   UNK     0    8663.3658667.052   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8663.3638663.973   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8668.6918667.049   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8668.6938663.976   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8666.0278662.435   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8664.6948666.282   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.6948664.742   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8666.0288663.972   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.3618664.742   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.3618666.282   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.0278667.053   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8666.0288668.587   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0    8667.3628669.357   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0    8666.5938670.686   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8668.6968668.587   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8668.1318670.686   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4    9                                                            
CONECT    5    8                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7    9    5                                                  
CONECT    9    8   10    4                                                  
CONECT   10    9   11    3                                                  
CONECT   11    6   10   12                                                  
CONECT   12   13   11                                                       
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    HMDB0000213
HETATM    1  O1  UNL     1       3.929  -0.726   1.617  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.166  -0.424   0.337  1.00  0.00           P  
HETATM    3  O2  UNL     1       3.347   1.233   0.037  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.856  -1.314  -0.917  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.561  -0.844   0.596  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.701   0.068  -0.014  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.086  -0.670  -1.050  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.190   0.102  -2.196  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.466  -1.046  -0.602  1.00  0.00           C  
HETATM   10  O6  UNL     1      -1.449  -1.995   0.387  1.00  0.00           O  
HETATM   11  C4  UNL     1      -2.225   0.200  -0.258  1.00  0.00           C  
HETATM   12  O7  UNL     1      -2.535   0.846  -1.460  1.00  0.00           O  
HETATM   13  C5  UNL     1      -1.474   1.158   0.601  1.00  0.00           C  
HETATM   14  O8  UNL     1      -2.259   1.408   1.751  1.00  0.00           O  
HETATM   15  C6  UNL     1      -0.148   0.674   1.072  1.00  0.00           C  
HETATM   16  O9  UNL     1      -0.270  -0.163   2.179  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.124   1.443  -0.517  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.499  -1.078  -1.792  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.315   0.831  -0.509  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.432  -1.627  -1.333  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.511  -0.437  -2.965  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.980  -1.500  -1.491  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.142  -1.878   1.079  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.222  -0.085   0.185  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.132   1.624  -1.324  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.355   2.167   0.121  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.412   0.550   2.239  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.422   1.579   1.438  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.505  -0.101   2.791  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

HMDB0000213
     RDKit          3D
myo-Inositol 1-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.9287   -0.7256    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -0.4242    0.3372 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3471    1.2332    0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -1.3136   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.8435    0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.0682   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862   -0.6696   -1.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1897    0.1019   -2.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.0456   -0.6025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4488   -1.9946    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.2000   -0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5350    0.8462   -1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.1582    0.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2590    1.4078    1.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    0.6743    1.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2702   -0.1627    2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    1.4435   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -1.0775   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.8315   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.6269   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.4369   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.5005   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.8778    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.0852    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    1.6236   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    2.1673    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.5503    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    1.5791    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -0.1009    2.7911 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  6
  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  1
 16 29  1  0
M  END

Synonyms

Value	Source
1D-Myo-inositol 1-monophosphate	ChEBI
D-Myo-inositol 1-phosphate	ChEBI
I1P	ChEBI
Inositol 1-phosphate	ChEBI
Ins(1)p	ChEBI
Ins1p	ChEBI
Myoinositol 1-phosphate	ChEBI
1D-Myo-inositol 1-phosphate	Kegg
1D-Myo-inositol 1-monophosphoric acid	Generator
D-Myo-inositol 1-phosphoric acid	Generator
Inositol 1-phosphoric acid	Generator
Myoinositol 1-phosphoric acid	Generator
1D-Myo-inositol 1-phosphoric acid	Generator
Myo-inositol 1-phosphoric acid	Generator
1-(Dihydrogen phosphate) myo-inositol	HMDB
D-Myo-inositol-1-monophosphate	HMDB
IPhC	HMDB
Inositol monophosphate	HMDB
Inositol phosphate	HMDB
Inositophosphoric acid	HMDB
Myo-inositol 1-monophosphate	HMDB
Myo-inositol-1-phosphate	HMDB
Myo-inositol 1-phosphate	KEGG

Molecular Formula

C₆H₁₃O₉P

Average Mass

260.135

Monoisotopic Mass

260.029718997

IUPAC Name

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

Traditional Name

inositol 1-phosphate

CAS Registry Number

15421-51-9

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-/m1/s1

InChI Key

INAPMGSXUVUWAF-UOTPTPDRSA-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:18297 )

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	20.71 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	2019-11-07	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (7 TMS)	splash10-014i-0149000000-db7a2abef248fd1db09b	2019-11-07	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-1559000000-8a2b9550f104f28e0f7d	2019-11-07	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-0149000000-db7a2abef248fd1db09b	2019-11-07	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_5_2) - 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 GC-MS	Predicted GC-MS Spectrum - GC-MS ("myo-Inositol 1-phosphate,5TBDMS,#2" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-89fa9427c518aa95bbd0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0190000000-fa4c1ecfe995d290a153	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-fc4055901243469636ad	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-05d6010bb4bbf2b0c228	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-9280000000-69bd06f4ab8866ad9db1	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9000000000-f3e6675946c65f8f8f07	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Biological Properties

Cellular Locations

Nucleus

Biospecimen Locations

Bladder
Brain
Feces
Kidney
Neuron
Placenta
Platelet
Prostate
Prostate Tissue
Saliva
Skeletal Muscle
Testis

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191995	Annexin A3	Unknown	P12429	Homo sapiens
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
MMDBp0195499	Inositol monophosphatase 3	Unknown	Q9NX62	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0014717	1D-myo-inositol 1-phosphate	Inositol	Nus factor SuhB		RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Prostate cancer		Association	Human Prostate Tissue	HMDB	19212411

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Prostate tissue	Detected and Quantified	0.5	0.0	1.0	umol/g tissue	Adult (>18 years old)	Both	Prostate Cancer	HMDB	19212411
Human Placenta	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Bladder	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Brain	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Testis	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0000213

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

D-MYO-INOSITOL-1-MONOPHOSPHATE

BiGG ID

Not Available

Wikipedia Link

Inositol_phosphate

METLIN ID

359

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

18297

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kato T, Shioiri T, Takahashi S, Inubushi T: Measurement of brain phosphoinositide metabolism in bipolar patients using in vivo 31P-MRS. J Affect Disord. 1991 Aug;22(4):185-90. doi: 10.1016/0165-0327(91)90064-y. [PubMed:1658103 ]
Ishii H, Umeda F, Hashimoto T, Nawata H: Increased inositol phosphate accumulation in platelets from patients with NIDDM. Diabetes Res Clin Pract. 1991 Oct;14(1):21-7. doi: 10.1016/0168-8227(91)90049-j. [PubMed:1660805 ]
Ross TS, Majerus PW: Inositol-1,2-cyclic-phosphate 2-inositolphosphohydrolase. Substrate specificity and regulation of activity by phospholipids, metal ion chelators, and inositol 2-phosphate. J Biol Chem. 1991 Jan 15;266(2):851-6. [PubMed:1845995 ]
King WG, Rittenhouse SE: Inhibition of protein kinase C by staurosporine promotes elevated accumulations of inositol trisphosphates and tetrakisphosphate in human platelets exposed to thrombin. J Biol Chem. 1989 Apr 15;264(11):6070-4. [PubMed:2703480 ]
Siess W: Evidence for the formation of inositol 4-monophosphate in stimulated human platelets. FEBS Lett. 1985 Jun 3;185(1):151-6. doi: 10.1016/0014-5793(85)80760-2. [PubMed:3996593 ]
Honchar MP, Olney JW, Sherman WR: Systemic cholinergic agents induce seizures and brain damage in lithium-treated rats. Science. 1983 Apr 15;220(4594):323-5. doi: 10.1126/science.6301005. [PubMed:6301005 ]
Chen WY, Ko FN, Lin CN, Teng CM: The effect of 3-[2-(cyclopropylamino)ethoxy]xanthone on platelet thromboxane formation. Thromb Res. 1994 Jul 1;75(1):81-90. doi: 10.1016/0049-3848(94)90142-2. [PubMed:8073410 ]
Grimminger F, Rose F, Sibelius U, Meinhardt M, Potzsch B, Spriestersbach R, Bhakdi S, Suttorp N, Seeger W: Human endothelial cell activation and mediator release in response to the bacterial exotoxins Escherichia coli hemolysin and staphylococcal alpha-toxin. J Immunol. 1997 Aug 15;159(4):1909-16. [PubMed:9257856 ]
Bae YS, Cantley LG, Chen CS, Kim SR, Kwon KS, Rhee SG: Activation of phospholipase C-gamma by phosphatidylinositol 3,4,5-trisphosphate. J Biol Chem. 1998 Feb 20;273(8):4465-9. doi: 10.1074/jbc.273.8.4465. [PubMed:9468499 ]
Waldo GL, Corbitt J, Boyer JL, Ravi G, Kim HS, Ji XD, Lacy J, Jacobson KA, Harden TK: Quantitation of the P2Y(1) receptor with a high affinity radiolabeled antagonist. Mol Pharmacol. 2002 Nov;62(5):1249-57. doi: 10.1124/mol.62.5.1249. [PubMed:12391289 ]
Kories C, Czyborra C, Fetscher C, Schneider T, Krege S, Michel MC: Gender comparison of muscarinic receptor expression and function in rat and human urinary bladder: differential regulation of M2 and M3 receptors? Naunyn Schmiedebergs Arch Pharmacol. 2003 May;367(5):524-31. doi: 10.1007/s00210-003-0713-8. Epub 2003 Mar 28. [PubMed:12669188 ]
Fourcade O, Simon MF, Litt L, Samii K, Chap H: Propofol inhibits human platelet aggregation induced by proinflammatory lipid mediators. Anesth Analg. 2004 Aug;99(2):393-8, table of contents. doi: 10.1213/01.ANE.0000123491.08697.CA. [PubMed:15271713 ]
Williams RS: Pharmacogenetics in model systems: defining a common mechanism of action for mood stabilisers. Prog Neuropsychopharmacol Biol Psychiatry. 2005 Jul;29(6):1029-37. doi: 10.1016/j.pnpbp.2005.03.020. [PubMed:15950352 ]
Morou E, Georgoussi Z: Expression of the third intracellular loop of the delta-opioid receptor inhibits signaling by opioid receptors and other G protein-coupled receptors. J Pharmacol Exp Ther. 2005 Dec;315(3):1368-79. doi: 10.1124/jpet.105.089946. Epub 2005 Sep 13. [PubMed:16160084 ]
Jooste EH, Sharma A, Zhang Y, Emala CW: Rapacuronium augments acetylcholine-induced bronchoconstriction via positive allosteric interactions at the M3 muscarinic receptor. Anesthesiology. 2005 Dec;103(6):1195-203. doi: 10.1097/00000542-200512000-00014. [PubMed:16306732 ]
Buccellati C, Sala A, Rossoni G, Capra V, Rovati GE, Di Gennaro A, Folco G, Colli S, Casagrande C: Pharmacological characterization of 2NTX-99 [4-methoxy-N1-(4-trans-nitrooxycyclohexyl)-N3-(3-pyridinylmethyl)-1,3-benzenedica rboxamide], a potential antiatherothrombotic agent with antithromboxane and nitric oxide donor activity in platelet and vascular preparations. J Pharmacol Exp Ther. 2006 May;317(2):830-7. doi: 10.1124/jpet.105.097170. Epub 2006 Jan 6. [PubMed:16399881 ]
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 1D-myo-inositol 1-phosphate (MMDBc0033096)

MOL for #<Metabolite:0x00007fa4a291c2d0>

3D MOL for #<Metabolite:0x00007fa4a291c2d0>

3D SDF for #<Metabolite:0x00007fa4a291c2d0>

3D-SDF for #<Metabolite:0x00007fa4a291c2d0>

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3D PDB for #<Metabolite:0x00007fa4a291c2d0>

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Structure for #<Metabolite:0x00007fa4a291c2d0>

3D Structure for #<Metabolite:0x00007fa4a291c2d0>