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Showing metabocard for Inositol 1,3,4-trisphosphate (HMDB0001143)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:18:09 UTC
HMDB IDHMDB0001143
Secondary Accession Numbers
  • HMDB01143
Metabolite Identification
Common NameInositol 1,3,4-trisphosphate
DescriptionInositol 1,3,4-trisphosphate (CAS: 98102-63-7), also known as Ins(1,3,4)P3 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. Within humans, inositol 1,3,4-trisphosphate participates in several 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. Inositol 1,3,4-trisphosphate is a specific regulator of cellular signalling.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001143 (Inositol 1,3,4-trisphosphate)

  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
Download

3D MOL for HMDB0001143 (Inositol 1,3,4-trisphosphate)

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
Download

3D SDF for HMDB0001143 (Inositol 1,3,4-trisphosphate)

  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>
HMDB0001143

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0001143 (Inositol 1,3,4-trisphosphate)

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
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PDB for HMDB0001143 (Inositol 1,3,4-trisphosphate)

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
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3D PDB for HMDB0001143 (Inositol 1,3,4-trisphosphate)

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
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SMILES for HMDB0001143 (Inositol 1,3,4-trisphosphate)

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
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INCHI for HMDB0001143 (Inositol 1,3,4-trisphosphate)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1S,3S,4S)-1,3,4-TRIPHOSPHO-myo-inositolChEBI
D-Myo-inositol 1,3,4-trisphosphateChEBI
D-Myo-inositol 1,3,4-trisphosphoric acidGenerator
Inositol 1,3,4-trisphosphoric acidGenerator
1,3,4-ItpHMDB
1D-Myo-inositol 1,3,4-trisphosphateHMDB
I3SHMDB
Inositol 1,3,4-triphosphateHMDB
Myo-inositol 1,3,4-trisphosphateHMDB
Inositol 1,3,4-trisphosphate, (D)-isomerHMDB
D-myo-Inositol 1,3,4-tris(phosphate)HMDB
Inositol 1,3,4-trisphosphateHMDB
Ins(1,3,4)P3HMDB
Chemical FormulaC6H15O15P3
Average Molecular Weight420.0956
Monoisotopic Molecular Weight419.962379346
IUPAC Name{[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Nameinositol 1,3,4-trisphosphate
CAS Registry Number93133-76-7
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 KeyMMWCIQZXVOZEGG-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol 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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01729
Phenol Explorer Compound IDNot Available
FooDB IDFDB022450
KNApSAcK IDNot Available
Chemspider ID388561
KEGG Compound IDC01243
BioCyc IDINOSITOL-1-3-4-TRIPHOSPHATE
BiGG ID37172
Wikipedia LinkNot Available
METLIN ID6035
PubChem Compound439455
PDB IDNot Available
ChEBI ID18228
Food Biomarker OntologyNot Available
VMH IDMI134P
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceMarecek J F; Estevez V A; Prestwich G D New tetherable derivatives of myo-inositol 2,4,5- and 1,3,4-trisphosphates. Carbohydrate research (1992), 234 65-73.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Type I inositol 1,4,5-trisphosphate 5-phosphatase
General function:
Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:
Major isoenzyme hydrolyzing the calcium-mobilizing second messenger Ins(1,4,5)P3, this is a signal-terminating reaction.
Gene Name:
INPP5A
Uniprot ID:
Q14642
Molecular weight:
47819.155
Reactions
myo-Inositol 1,3,4,5-tetrakisphosphate + Water → Inositol 1,3,4-trisphosphate + Phosphatedetails
Enzyme Details
2. Inositol polyphosphate 1-phosphatase
General function:
Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:
Not Available
Gene Name:
INPP1
Uniprot ID:
P49441
Molecular weight:
43997.62
Reactions
Inositol 1,3,4-trisphosphate + Water → D-myo-Inositol 3,4-bisphosphate + Phosphatedetails
Enzyme Details
3. Phosphatidylinositol 4,5-bisphosphate 5-phosphatase A
General function:
Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:
Inositol 5-phosphatase, which converts inositol 1,4,5-trisphosphate to inositol 1,4-bisphosphate. Also converts phosphatidylinositol 4,5-bisphosphate to phosphatidylinositol 4-phosphate and inositol 1,3,4,5-tetrakisphosphate to inositol 1,3,4-trisphosphate in vitro. May be involved in modulation of the function of inositol and phosphatidylinositol polyphosphate-binding proteins that are present at membranes ruffles (By similarity).
Gene Name:
INPP5J
Uniprot ID:
Q15735
Molecular weight:
70238.575
Reactions
myo-Inositol 1,3,4,5-tetrakisphosphate + Water → Inositol 1,3,4-trisphosphate + Phosphatedetails
Enzyme Details
4. Inositol polyphosphate 5-phosphatase K
General function:
Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:
Inositol 5-phosphatase which acts on inositol 1,4,5-trisphosphate, inositol 1,3,4,5-tetrakisphosphate, phosphatidylinositol 4,5-bisphosphate and phosphatidylinositol 3,4,5-trisphosphate. Has 6-fold higher affinity for phosphatidylinositol 4,5-bisphosphate than for inositol 1,4,5-trisphosphate. May negatively regulate assembly of the actin cytoskeleton.
Gene Name:
INPP5K
Uniprot ID:
Q9BT40
Molecular weight:
42783.425
Reactions
myo-Inositol 1,3,4,5-tetrakisphosphate + Water → Inositol 1,3,4-trisphosphate + Phosphatedetails
Enzyme Details
5. Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2
General function:
Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:
Phosphatidylinositol (PtdIns) phosphatase that specifically hydrolyzes the 5-phosphate of phosphatidylinositol-3,4,5-trisphosphate (PtdIns(3,4,5)P3) to produce PtdIns(3,4)P2, thereby negatively regulating the PI3K (phosphoinositide 3-kinase) pathways. Plays a central role in regulation of PI3K-dependent insulin signaling, although the precise molecular mechanisms and signaling pathways remain unclear. While overexpression reduces both insulin-stimulated MAP kinase and Akt activation, its absence does not affect insulin signaling or GLUT4 trafficking. Confers resistance to dietary obesity. May act by regulating AKT2, but not AKT1, phosphorylation at the plasma membrane. Part of a signaling pathway that regulates actin cytoskeleton remodeling. Required for the maintenance and dynamic remodeling of actin structures as well as in endocytosis, having a major impact on ligand-induced EGFR internalization and degradation. Participates in regulation of cortical and submembraneous actin by hydrolyzing PtdIns(3,4,5)P3 thereby regulating membrane ruffling. Regulates cell adhesion and cell spreading. Required for HGF-mediated lamellipodium formation, cell scattering and spreading. Acts as a negative regulator of EPHA2 receptor endocytosis by inhibiting via PI3K-dependent Rac1 activation. Acts as a regulator of neuritogenesis by regulating PtdIns(3,4,5)P3 level and is required to form an initial protrusive pattern, and later, maintain proper neurite outgrowth. Acts as a negative regulator of the FC-gamma-RIIA receptor (FCGR2A). Mediates signaling from the FC-gamma-RIIB receptor (FCGR2B), playing a central role in terminating signal transduction from activating immune/hematopoietic cell receptor systems. Involved in EGF signaling pathway. Upon stimulation by EGF, it is recruited by EGFR and dephosphorylates PtdIns(3,4,5)P3. Plays a negative role in regulating the PI3K-PKB pathway, possibly by inhibiting PKB activity. Down-regulates Fc-gamma-R-mediated phagocytosis in macrophages independently of INPP5D/SHIP1. In macrophages, down-regulates NF-kappa-B-dependent gene transcription by regulating macrophage colony-stimulating factor (M-CSF)-induced signaling. May also hydrolyze PtdIns(1,3,4,5)P4, and could thus affect the levels of the higher inositol polyphosphates like InsP6.
Gene Name:
INPPL1
Uniprot ID:
O15357
Molecular weight:
138597.495
Enzyme Details
6. Inositol-tetrakisphosphate 1-kinase
General function:
Involved in catalytic activity
Specific function:
Kinase that can phosphorylate various inositol polyphosphate such as Ins(3,4,5,6)P4 or Ins(1,3,4)P3. Phosphorylates Ins(3,4,5,6)P4 at position 1 to form Ins(1,3,4,5,6)P5. This reaction is thought to have regulatory importance, since Ins(3,4,5,6)P4 is an inhibitor of plasma membrane Ca(2+)-activated Cl(-) channels, while Ins(1,3,4,5,6)P5 is not. Also phosphorylates Ins(1,3,4)P3 on O-5 and O-6 to form Ins(1,3,4,6)P4, an essential molecule in the hexakisphosphate (InsP6) pathway. Also acts as an inositol polyphosphate phosphatase that dephosphorylate Ins(1,3,4,5)P4 and Ins(1,3,4,6)P4 to Ins(1,3,4)P3, and Ins(1,3,4,5,6)P5 to Ins(3,4,5,6)P4. May also act as an isomerase that interconverts the inositol tetrakisphosphate isomers Ins(1,3,4,5)P4 and Ins(1,3,4,6)P4 in the presence of ADP and magnesium. Probably acts as the rate-limiting enzyme of the InsP6 pathway. Modifies TNF-alpha-induced apoptosis by interfering with the activation of TNFRSF1A-associated death domain.
Gene Name:
ITPK1
Uniprot ID:
Q13572
Molecular weight:
45620.645
Reactions
Adenosine triphosphate + Inositol 1,3,4-trisphosphate → ADP + myo-Inositol 1,3,4,5-tetrakisphosphatedetails
Adenosine triphosphate + Inositol 1,3,4-trisphosphate → ADP + D-myo-Inositol 1,3,4,6-tetrakisphosphatedetails