MiMeDB: Showing metabocard for Inositol 1,3,4-trisphosphate (MMDBc0047778)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:42:13 UTC

Update Date

2022-09-01 01:48:17 UTC

Metabolite ID

MMDBc0047778

Metabolite Identification

Common Name

Inositol 1,3,4-trisphosphate

Description

Inositol 1,3,4-trisphosphate, also known as 1,3,4-itp or I3S, 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 1,3,4-trisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Inositol 1,3,4-trisphosphate exists in all living species, ranging from bacteria to humans. Within humans, inositol 1,3,4-trisphosphate participates in a number of enzymatic reactions. In particular, inositol 1,3,4-trisphosphate can be converted into 1D-myo-inositol 1,3,4,6-tetrakisphosphate through the action of the enzyme inositol-tetrakisphosphate 1-kinase. In addition, inositol 1,3,4-trisphosphate can be converted into inositol 1,3,4,5-tetraphosphate through its interaction with the enzyme inositol-tetrakisphosphate 1-kinase. In humans, inositol 1,3,4-trisphosphate is involved in inositol metabolism.

Structure

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

HMDB0001143
     RDKit          3D
Inositol 1,3,4-trisphosphate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.8200   -4.3503    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -3.0527    0.5666 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1923   -3.3332    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.6122    2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.8045   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.8469    0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9893   -0.6803   -0.6126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7295   -0.5278   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.4875   -0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9291    0.5466   -0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    0.2354   -0.2386 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2992    0.0472    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    1.3982   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -1.2323   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.7699   -0.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8102    2.6919    0.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.5142    0.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9523    2.6815    0.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    0.4779    0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2521    0.3043    0.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    0.4565   -0.3319 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2700    0.1600   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    2.0456   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.6360    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -3.7053   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -3.4356    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -1.0116    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -1.5896   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    0.4265   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.2282    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    2.1310   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -0.9905   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.1454   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    3.6006    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.1154    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    3.1549    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.6902   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    2.0253   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -0.5259   -0.2844 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19  6  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  1
  7 28  1  6
  8 29  1  0
  9 30  1  1
 13 31  1  0
 14 32  1  0
 15 33  1  6
 16 34  1  0
 17 35  1  1
 18 36  1  0
 19 37  1  6
 23 38  1  0
 24 39  1  0
M  END


  Mrv1652309182021322D          

 24 24  0  0  0  0            999 V2000
   -0.7155    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7155   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7134   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7135    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0010    0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0010   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.0609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.0591    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6489    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -2.3637    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
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  6  0  0  0
  5 19  1  6  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 20 21  1  0  0  0  0
  4 20  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047778

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1

> <INCHI_KEY>
MMWCIQZXVOZEGG-MLQGYMEPSA-N

> <FORMULA>
C6H15O15P3

> <MOLECULAR_WEIGHT>
420.0956

> <EXACT_MASS>
419.962379346

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.73090563322279

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-4.152707746

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.036823557327442

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5363206524866495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6688996734755257

> <JCHEM_POLAR_SURFACE_AREA>
260.96999999999997

> <JCHEM_REFRACTIVITY>
68.3937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inositol 1,3,4-trisphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001143
     RDKit          3D
Inositol 1,3,4-trisphosphate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.8200   -4.3503    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -3.0527    0.5666 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1923   -3.3332    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.6122    2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.8045   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.8469    0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9893   -0.6803   -0.6126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7295   -0.5278   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.4875   -0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9291    0.5466   -0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    0.2354   -0.2386 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2992    0.0472    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    1.3982   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -1.2323   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.7699   -0.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8102    2.6919    0.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.5142    0.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9523    2.6815    0.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    0.4779    0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2521    0.3043    0.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    0.4565   -0.3319 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2700    0.1600   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    2.0456   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.6360    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -3.7053   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -3.4356    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -1.0116    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -1.5896   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    0.4265   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.2282    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    2.1310   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -0.9905   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.1454   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    3.6006    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.1154    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    3.1549    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.6902   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    2.0253   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -0.5259   -0.2844 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19  6  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  1
  7 28  1  6
  8 29  1  0
  9 30  1  1
 13 31  1  0
 14 32  1  0
 15 33  1  6
 16 34  1  0
 17 35  1  1
 18 36  1  0
 19 37  1  6
 23 38  1  0
 24 39  1  0
M  END

HEADER    PROTEIN                                 18-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.336   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.332  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.332   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.002  -3.078   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -1.336  -3.847   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -0.567  -5.177   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.670  -3.078   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.105  -5.177   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.664   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.003   3.072   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0       1.335   3.844   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0       0.564   5.177   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.672   3.072   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.106   5.177   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.659   1.535   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.668  -1.534   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0       2.667  -3.078   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0       4.207  -3.077   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.330  -3.851   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.436  -4.412   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   20                                                  
CONECT    5    4    6   19                                                  
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   15    6                                                       
CONECT   15   18   17   16   14                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    5                                                            
CONECT   20   21    4                                                       
CONECT   21   24   23   22   20                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0001143
HETATM    1  O1  UNL     1      -0.820  -4.350   0.266  1.00  0.00           O  
HETATM    2  P1  UNL     1      -1.526  -3.053   0.567  1.00  0.00           P  
HETATM    3  O2  UNL     1      -3.192  -3.333   0.292  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.382  -2.612   2.195  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.060  -1.804  -0.451  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.285  -0.847   0.154  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.989  -0.680  -0.613  1.00  0.00           C  
HETATM    8  O5  UNL     1       0.729  -0.528  -1.987  1.00  0.00           O  
HETATM    9  C3  UNL     1       1.826   0.488  -0.128  1.00  0.00           C  
HETATM   10  O6  UNL     1       2.929   0.547  -0.952  1.00  0.00           O  
HETATM   11  P2  UNL     1       4.383   0.235  -0.239  1.00  0.00           P  
HETATM   12  O7  UNL     1       4.299   0.047   1.266  1.00  0.00           O  
HETATM   13  O8  UNL     1       5.570   1.398  -0.599  1.00  0.00           O  
HETATM   14  O9  UNL     1       4.960  -1.232  -0.877  1.00  0.00           O  
HETATM   15  C4  UNL     1       1.048   1.770  -0.058  1.00  0.00           C  
HETATM   16  O10 UNL     1       1.810   2.692   0.659  1.00  0.00           O  
HETATM   17  C5  UNL     1      -0.204   1.514   0.756  1.00  0.00           C  
HETATM   18  O11 UNL     1      -0.952   2.681   0.890  1.00  0.00           O  
HETATM   19  C6  UNL     1      -1.050   0.478   0.048  1.00  0.00           C  
HETATM   20  O12 UNL     1      -2.252   0.304   0.687  1.00  0.00           O  
HETATM   21  P3  UNL     1      -3.583   0.456  -0.332  1.00  0.00           P  
HETATM   22  O13 UNL     1      -3.270   0.160  -1.763  1.00  0.00           O  
HETATM   23  O14 UNL     1      -4.184   2.046  -0.142  1.00  0.00           O  
HETATM   24  O15 UNL     1      -4.764  -0.636   0.189  1.00  0.00           O  
HETATM   25  H1  UNL     1      -3.241  -3.705  -0.631  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.287  -3.436   2.740  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.069  -1.012   1.208  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.636  -1.590  -0.489  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.798   0.426  -2.258  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.132   0.228   0.919  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.145   2.131  -1.111  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.337  -0.991  -1.778  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.731   2.145  -1.035  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.441   3.601   0.503  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.018   1.115   1.759  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.714   3.155   1.725  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.147   0.690  -1.035  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.174   2.025  -0.063  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.626  -0.526  -0.284  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   25
CONECT    4   26
CONECT    5    6
CONECT    6    7   19   27
CONECT    7    8    9   28
CONECT    8   29
CONECT    9   10   15   30
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   31
CONECT   14   32
CONECT   15   16   17   33
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   37
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   38
CONECT   24   39
END

HMDB0001143
     RDKit          3D
Inositol 1,3,4-trisphosphate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.8200   -4.3503    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -3.0527    0.5666 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1923   -3.3332    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.6122    2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.8045   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.8469    0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9893   -0.6803   -0.6126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7295   -0.5278   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.4875   -0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9291    0.5466   -0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    0.2354   -0.2386 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2992    0.0472    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    1.3982   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -1.2323   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.7699   -0.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8102    2.6919    0.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.5142    0.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9523    2.6815    0.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    0.4779    0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2521    0.3043    0.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    0.4565   -0.3319 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2700    0.1600   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    2.0456   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.6360    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -3.7053   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -3.4356    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -1.0116    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -1.5896   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    0.4265   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.2282    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    2.1310   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -0.9905   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.1454   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    3.6006    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.1154    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    3.1549    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.6902   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    2.0253   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -0.5259   -0.2844 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19  6  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  1
  7 28  1  6
  8 29  1  0
  9 30  1  1
 13 31  1  0
 14 32  1  0
 15 33  1  6
 16 34  1  0
 17 35  1  1
 18 36  1  0
 19 37  1  6
 23 38  1  0
 24 39  1  0
M  END

Synonyms

Value	Source
(1S,3S,4S)-1,3,4-TRIPHOSPHO-myo-inositol	ChEBI
D-Myo-inositol 1,3,4-trisphosphate	ChEBI
D-Myo-inositol 1,3,4-trisphosphoric acid	Generator
Inositol 1,3,4-trisphosphoric acid	Generator
1,3,4-Itp	HMDB
1D-Myo-inositol 1,3,4-trisphosphate	HMDB
I3S	HMDB
Inositol 1,3,4-triphosphate	HMDB
Myo-inositol 1,3,4-trisphosphate	HMDB
Inositol 1,3,4-trisphosphate, (D)-isomer	HMDB
D-myo-Inositol 1,3,4-tris(phosphate)	HMDB
Inositol 1,3,4-trisphosphate	HMDB
Ins(1,3,4)P3	HMDB

Molecular Formula

C₆H₁₅O₁₅P₃

Average Mass

420.0956

Monoisotopic Mass

419.962379346

IUPAC Name

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

Traditional Name

inositol 1,3,4-trisphosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1

InChI Key

MMWCIQZXVOZEGG-MLQGYMEPSA-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 trisphosphate (CHEBI:18228 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	14.8 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-4.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	0.54	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	260.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.39 m³·mol⁻¹	ChemAxon
Polarizability	29.73 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	splash10-002b-7195200000-2871156f7c1e00704088	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0fka-8912544000-6466de288b248e0534c9	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
LC-MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-0006-0091000000-4748b18c24a28a83e10b	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-00ba-9030000000-32edb6df84b89249800a	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-0udi-0000900000-1b3fca9ae09a6e9974b5	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, negative	splash10-0udi-0000900000-a276fc4491e761718dfa	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, negative	splash10-0udi-0002900000-bcbe8de3f6c9f3878dc2	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, negative	splash10-0udi-1609700000-8524975955b3b52a5188	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 26V, negative	splash10-0pk9-4809100000-bd4057c77d97fcd8899c	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 31V, negative	splash10-056r-9805000000-7df4af8b6064aead614d	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 36V, negative	splash10-004i-9401000000-4c1e912ddb150b70b5d4	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 43V, negative	splash10-004i-9200000000-84c539d19c53654b7250	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 50V, negative	splash10-004i-9100000000-588efa0963cb71999431	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 60V, negative	splash10-004i-9000000000-6a2554d172da41062ddd	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-0udi-0109000000-0e68666378959fa09055	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-004i-9000000000-46d4cee1b5ac630ba9b8	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-0zfr-0890000000-107341de028331b689c2	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-004i-6900000000-dc0e986525b75ecb2fb0	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-08gi-0849000000-19971dee01d98c786cd0	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-0a4i-0952000000-fd8d641519350c7213ea	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-014i-0000900000-d3ffebcbd2b7887c7769	2020-07-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3008900000-e987cfb2603d94f1a6a4	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-2006900000-95047338604f8928313f	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-4291000000-8e9bb388f01ec6d535ab	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4001900000-395b5e207aa26dd43f27	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9003200000-5e6369906fdedd08ad60	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4b72b937fe3bf7fe817e	2016-09-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	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
MMDBp0192029	Type I inositol 1,4,5-trisphosphate 5-phosphatase	Unknown	Q14642	Homo sapiens
MMDBp0192030	Inositol polyphosphate 1-phosphatase	Unknown	P49441	Homo sapiens
MMDBp0192031	Phosphatidylinositol 4,5-bisphosphate 5-phosphatase A	Enzyme	Q15735	Homo sapiens
MMDBp0192032	Inositol polyphosphate 5-phosphatase K	Enzyme	Q9BT40	Homo sapiens
MMDBp0193888	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	Enzyme	O15357	Homo sapiens
MMDBp0194175	Inositol-tetrakisphosphate 1-kinase	Unknown	Q13572	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Succinate Signalling During Inflammation

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0001658	Water	Inositol 1,3,4-trisphosphate	Inositol polyphosphate-5-phosphatase, 40kda	Inositol-1, 3, 4, 5-Trisphosphate 5-Phosphatase	VMH	10593988 10764818 15261714 2906139 7721860 8006039 8013665 8530088 8769125 9428629 9824312
MMDBr0001661	Water	1D-Myo-inositol 1,3-bisphosphate	Not Available	Inositol-1, 3, 4-Trisphosphate 4-Phosphatase	VMH	2906139
MMDBr0001662	Adenosine triphosphate	ADP	Not Available	Inositol-1, 3, 4-Trisphosphate 6-Kinase	VMH	2906139
MMDBr0001663	Water	1D-Myo-inositol 3,4-bisphosphate	Inositol polyphosphate-1-phosphatase	Inositol-1, 3, 4-Trisphosphate 1-Phosphatase	VMH	2906139 8390685
MMDBr0010381	Adenosine triphosphate	ADP	Inositol-tetrakisphosphate 1-kinase	ATP:1D-Myo-Inositol-1, 3, 4-Trisphosphate 5-Phosphotransferase	VMH; KEGG	30371894
MMDBr0019997	Adenosine triphosphate	Adenosine diphosphate	Not Available		PathBank	31602464
MMDBr0019998	Adenosine triphosphate	Adenosine diphosphate	Not Available		PathBank	31602464
MMDBr0019999	Water	Phosphate	Phosphatidylinositol 4,5-bisphosphate 5-phosphatase INP51	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
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

HMDB0001143

DrugBank ID

DB01729

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022450

KNApSAcK ID

Not Available

Chemspider ID

388561

KEGG Compound ID

C01243

BioCyc ID

INOSITOL-1-3-4-TRIPHOSPHATE

BiGG ID

37172

Wikipedia Link

Not Available

METLIN ID

6035

PubChem Compound

439455

PDB ID

Not Available

ChEBI ID

18228

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Irvine RF, Moor RM, Pollock WK, Smith PM, Wreggett KA: Inositol phosphates: proliferation, metabolism and function. Philos Trans R Soc Lond B Biol Sci. 1988 Jul 26;320(1199):281-98. doi: 10.1098/rstb.1988.0077. [PubMed:2906139 ]
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 ]
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 Inositol 1,3,4-trisphosphate (MMDBc0047778)

MOL for #<Metabolite:0x000055e8c9085b58>

3D MOL for #<Metabolite:0x000055e8c9085b58>

3D SDF for #<Metabolite:0x000055e8c9085b58>

3D-SDF for #<Metabolite:0x000055e8c9085b58>

PDB for #<Metabolite:0x000055e8c9085b58>

3D PDB for #<Metabolite:0x000055e8c9085b58>

SMILES for #<Metabolite:0x000055e8c9085b58>

INCHI for #<Metabolite:0x000055e8c9085b58>

Structure for #<Metabolite:0x000055e8c9085b58>

3D Structure for #<Metabolite:0x000055e8c9085b58>