MiMeDB: Showing metabocard for 1D-Myo-Inositol 1,3,4,5-tetrakisphosphate (MMDBc0033093)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:34:28 UTC

Update Date

2024-04-30 20:00:04 UTC

Metabolite ID

MMDBc0033093

Metabolite Identification

Common Name

1D-Myo-Inositol 1,3,4,5-tetrakisphosphate

Description

myo-Inositol 1,3,4,5-tetrakisphosphate (CAS: 102850-29-3), also known as IP4, is a second messenger responsible for mediating Ca2+ entry through the plasma membrane and mobilizing intracellular Ca2+ by acting synergistically with inositol 1,4,5-trisphosphate (IP3). Inositol 1,4,5-trisphosphate 3-kinase (IP3K, EC 2.7.1.127) phosphorylates IP3 into IP4. Evidence shows that IP4 can activate a protein with ras- and rap-GAP activity and finally inactivate the G protein. This indicates that IP4 regulates Ca2+ influx in a GTP-dependent way, which potentially links the IP3 signalling pathway to GTP-regulated signalling mechanisms. IP4 is demonstrated to be a common regulator in Ca2+ homeostasis. IP4 can bind with a high affinity to several intracellular proteins: synaptotagmin (I and II), Gap1, Btk, and centaurin-alpha and may interact with synaptotagmin to inhibit synaptic transmission. IP4 also acts as a mediator in neuronal death in the ischemic hippocampus. IP4 production is not always associated with a modification in calcium concentration, and control of calcium mobilization is not the sole function proposed for IP4. IP4 defines an essential signalling pathway for T cell precursor responsiveness and development. In the thymus, IP4 is essential during the positive and negative selection of double-positive thymocytes, and in the control of thymocyte reactivity to antigens. IP4 is also a substrate for type I inositol-1,4,5-trisphosphate 5-phosphatase, phosphatidylinositol 4,5-bisphosphate 5-phosphatase A, and skeletal muscle and kidney enriched inositol phosphatase (PMID: 15740635 , 14517551 ).

Structure

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


  Mrv1652305062020482D          

 28 28  0  0  0  0            999 V2000
    1.4259    0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7160   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0013   -0.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7131   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7132    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0014    0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0013    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    2.0603    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6473    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -1.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -2.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -2.0604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.4115    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -1.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  6  7  1  0  0  0  0
  6  1  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7  8  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 13  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4 18  1  1  0  0  0
  2 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  3 24  1  6  0  0  0
M  END

HMDB0001059
     RDKit          3D
myo-Inositol 1,3,4,5-tetrakisphosphate
 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.2040    4.5998    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    3.5190    0.8570 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4474    3.6490   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    3.8158    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    2.0257    1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    1.0572    0.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2907    0.3968    1.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8349   -0.2859    2.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.5213    0.2850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0820   -0.9534    0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -0.5417   -0.5933 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6192    0.1738   -1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -1.9457   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.4363   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.6418   -0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3566   -2.4777   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -0.9279   -0.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3759   -1.7974   -1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -1.4224   -2.6766 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3522   -1.1915   -3.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.0214   -2.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -2.6646   -3.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -0.0963    0.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2421    0.3102    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -0.3346    1.7591 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3072   -0.8541    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    0.8104    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901   -1.6645    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    4.2415   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    3.7289   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.4302   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    1.1281    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -0.0315    3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.0951   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -1.7424   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.5354    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -2.1666    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -3.3562   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -0.2050   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.2513   -2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -3.5556   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -0.7529    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    1.6915    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2707   -2.2410    1.9550 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
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 23  6  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  6
  7 32  1  1
  8 33  1  0
  9 34  1  6
 13 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  0
 17 39  1  6
 21 40  1  0
 22 41  1  0
 23 42  1  1
 27 43  1  0
 28 44  1  0
M  END


  Mrv1652305062020482D          

 28 28  0  0  0  0            999 V2000
    1.4259    0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7160   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0013   -0.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7131   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7132    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0014    0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0013    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    2.0603    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6473    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -1.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -2.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -2.0604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.4115    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -1.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  6  7  1  0  0  0  0
  6  1  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7  8  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 13  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4 18  1  1  0  0  0
  2 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  3 24  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033093

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
CIPFCGZLFXVXBG-CNWJWELYSA-N

> <FORMULA>
C6H16O18P4

> <MOLECULAR_WEIGHT>
500.0755

> <EXACT_MASS>
499.928709756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18661166529744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-4.2762737773333335

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
0.7848026366757588

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3270363628112616

> <JCHEM_POLAR_SURFACE_AREA>
307.5

> <JCHEM_REFRACTIVITY>
79.2666

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001059
     RDKit          3D
myo-Inositol 1,3,4,5-tetrakisphosphate
 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.2040    4.5998    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    3.5190    0.8570 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4474    3.6490   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    3.8158    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    2.0257    1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    1.0572    0.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2907    0.3968    1.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8349   -0.2859    2.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.5213    0.2850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0820   -0.9534    0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -0.5417   -0.5933 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6192    0.1738   -1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -1.9457   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.4363   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.6418   -0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3566   -2.4777   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -0.9279   -0.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3759   -1.7974   -1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -1.4224   -2.6766 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3522   -1.1915   -3.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.0214   -2.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -2.6646   -3.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -0.0963    0.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2421    0.3102    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -0.3346    1.7591 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3072   -0.8541    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    0.8104    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901   -1.6645    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    4.2415   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    3.7289   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.4302   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    1.1281    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -0.0315    3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.0951   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -1.7424   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.5354    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -2.1666    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -3.3562   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -0.2050   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.2513   -2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -3.5556   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -0.7529    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    1.6915    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2707   -2.2410    1.9550 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
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 23  6  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  6
  7 32  1  1
  8 33  1  0
  9 34  1  6
 13 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  0
 17 39  1  6
 21 40  1  0
 22 41  1  0
 23 42  1  1
 27 43  1  0
 28 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       2.662   1.538   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.337   0.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.337  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.002  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.331  -0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.331   0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.003   1.542   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.002   3.077   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       1.332   3.846   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       0.562   5.176   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.666   3.077   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.101   5.176   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.665  -1.535   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       2.664  -3.075   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       4.201  -3.074   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.331  -3.846   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.431  -4.406   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.003  -3.077   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      -1.337  -3.846   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -0.568  -5.176   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.671  -3.077   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.106  -5.176   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.665   1.541   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  -1.539   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -4.001  -0.768   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      -4.768  -2.099   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.002   0.772   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.537  -0.767   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    7   23                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7    1                                                  
CONECT    7    2    6    8                                                  
CONECT    8    9    7                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   14    5                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   19    4                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    2                                                            
CONECT   24   25    3                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0001059
HETATM    1  O1  UNL     1      -0.204   4.600   1.840  1.00  0.00           O  
HETATM    2  P1  UNL     1      -0.591   3.519   0.857  1.00  0.00           P  
HETATM    3  O2  UNL     1       0.447   3.649  -0.465  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.161   3.816   0.315  1.00  0.00           O  
HETATM    5  O4  UNL     1      -0.464   2.026   1.626  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.036   1.057   0.791  1.00  0.00           C  
HETATM    7  C2  UNL     1       1.291   0.397   1.362  1.00  0.00           C  
HETATM    8  O5  UNL     1       0.835  -0.286   2.483  1.00  0.00           O  
HETATM    9  C3  UNL     1       1.804  -0.521   0.285  1.00  0.00           C  
HETATM   10  O6  UNL     1       3.082  -0.953   0.458  1.00  0.00           O  
HETATM   11  P2  UNL     1       4.240  -0.542  -0.593  1.00  0.00           P  
HETATM   12  O7  UNL     1       3.619   0.174  -1.785  1.00  0.00           O  
HETATM   13  O8  UNL     1       4.982  -1.946  -1.232  1.00  0.00           O  
HETATM   14  O9  UNL     1       5.474   0.436  -0.022  1.00  0.00           O  
HETATM   15  C4  UNL     1       0.814  -1.642  -0.021  1.00  0.00           C  
HETATM   16  O10 UNL     1       1.357  -2.478  -0.965  1.00  0.00           O  
HETATM   17  C5  UNL     1      -0.436  -0.928  -0.527  1.00  0.00           C  
HETATM   18  O11 UNL     1      -1.376  -1.797  -1.030  1.00  0.00           O  
HETATM   19  P3  UNL     1      -1.653  -1.422  -2.677  1.00  0.00           P  
HETATM   20  O12 UNL     1      -0.352  -1.191  -3.382  1.00  0.00           O  
HETATM   21  O13 UNL     1      -2.590  -0.021  -2.776  1.00  0.00           O  
HETATM   22  O14 UNL     1      -2.472  -2.665  -3.458  1.00  0.00           O  
HETATM   23  C6  UNL     1      -0.950  -0.096   0.628  1.00  0.00           C  
HETATM   24  O15 UNL     1      -2.242   0.310   0.494  1.00  0.00           O  
HETATM   25  P4  UNL     1      -3.198  -0.335   1.759  1.00  0.00           P  
HETATM   26  O16 UNL     1      -2.307  -0.854   2.874  1.00  0.00           O  
HETATM   27  O17 UNL     1      -4.232   0.810   2.402  1.00  0.00           O  
HETATM   28  O18 UNL     1      -4.090  -1.665   1.191  1.00  0.00           O  
HETATM   29  H1  UNL     1       0.071   4.241  -1.151  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.219   3.729  -0.673  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.262   1.430  -0.228  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.076   1.128   1.580  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.462  -0.031   3.230  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.812   0.095  -0.644  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.512  -1.742  -2.034  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.392   0.535   0.970  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.509  -2.167   0.903  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.530  -3.356  -0.554  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.093  -0.205  -1.304  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.523  -0.251  -2.911  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.215  -3.556  -3.105  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.852  -0.753   1.540  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.115   1.691   1.993  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.271  -2.241   1.955  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   29
CONECT    4   30
CONECT    5    6
CONECT    6    7   23   31
CONECT    7    8    9   32
CONECT    8   33
CONECT    9   10   15   34
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   35
CONECT   14   36
CONECT   15   16   17   37
CONECT   16   38
CONECT   17   18   23   39
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   40
CONECT   22   41
CONECT   23   24   42
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   43
CONECT   28   44
END

HMDB0001059
     RDKit          3D
myo-Inositol 1,3,4,5-tetrakisphosphate
 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.2040    4.5998    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    3.5190    0.8570 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4474    3.6490   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    3.8158    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    2.0257    1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    1.0572    0.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2907    0.3968    1.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8349   -0.2859    2.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.5213    0.2850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0820   -0.9534    0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -0.5417   -0.5933 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6192    0.1738   -1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -1.9457   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.4363   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.6418   -0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3566   -2.4777   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -0.9279   -0.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3759   -1.7974   -1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -1.4224   -2.6766 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3522   -1.1915   -3.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.0214   -2.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -2.6646   -3.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -0.0963    0.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2421    0.3102    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -0.3346    1.7591 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3072   -0.8541    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    0.8104    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901   -1.6645    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    4.2415   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    3.7289   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.4302   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    1.1281    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -0.0315    3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.0951   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -1.7424   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.5354    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -2.1666    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -3.3562   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -0.2050   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.2513   -2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -3.5556   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -0.7529    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    1.6915    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2707   -2.2410    1.9550 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
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 23  6  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  6
  7 32  1  1
  8 33  1  0
  9 34  1  6
 13 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  0
 17 39  1  6
 21 40  1  0
 22 41  1  0
 23 42  1  1
 27 43  1  0
 28 44  1  0
M  END

Synonyms

Value	Source
D-Myo-inositol 1,3,4,5-tetrakisphosphate	ChEBI
D-Myo-inositol 1,3,4,5-tetrakisphosphoric acid	Generator
Inositol 1,3,4,5-tetrakisphosphoric acid	Generator
Inositol 1,3,4,5-tetrakisphosphate	ChEBI
1D-myo-Inositol 1,3,4,5-tetrakisphosphoric acid	Generator
1,3,4,5-Tetrakis(dihydrogen phosphate) myo-inositol	HMDB
1D-myo-Inositol 1,3,4,5-tetrakis(dihydrogen phosphate)	HMDB
1D-myo-Inositol 1,3,4,5-tetrakisphosphate	HMDB
D-myo-Inositol 1,3,4,5-tetrakis(phosphate)	HMDB
IP4	HMDB
Inositol 1,3,4,5-tetrakis(phosphate)	HMDB
Inositol 1,3,4,5-tetraphosphate	HMDB
Inositol-(1,3,4,5)-tetrakisphosphate	HMDB
Inositol-1,3,4,5-tetrakisphosphate	HMDB
Inositol-1,3,4,5-tetraphosphate	HMDB
Ins(1,3,4,5)P(4)	HMDB
Ins(1,3,4,5)P4	HMDB
Ins-1,3,4,5-P4	HMDB
myo-Inositol 1,3,4,5-tetrakis(phosphate)	HMDB
myo-Inositol 1,3,4,5-tetraphosphate	HMDB
myo-Inositol, 1,3,4,5-tetrakis(dihydrogen phosphate)	HMDB
myo-Inositol-1,3,4,5-tetrakisphosphate	HMDB

Molecular Formula

C₆H₁₆O₁₈P₄

Average Mass

500.0755

Monoisotopic Mass

499.928709756

IUPAC Name

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

Traditional Name

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

CAS Registry Number

102850-29-3

SMILES

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

InChI Identifier

InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1

InChI Key

CIPFCGZLFXVXBG-CNWJWELYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

myo-inositol tetrakisphosphate (CHEBI:16783 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	11.5 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	-4.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.33	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	307.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	79.27 m³·mol⁻¹	ChemAxon
Polarizability	34.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9033500000-40d3d4fb1dfc500ee207	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3001950000-8bde1d0dcad1c609d6d4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-2001920000-c33b25f7e9af41d5d654	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-3129000000-f3f2e7fccb48b86bb61f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3000900000-af9d7140e2bc712f10f3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9001400000-ab5da4d3f21cb6ec2131	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-d2897590cb37f5181545	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-43744c672ffce8e5f032	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-2000900000-6ab674f6f44d9a0c5209	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9001100000-64346515bbf245763135	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000090000-2a395f5fa8fd29e0fb49	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000590000-ed0820d6a0273f81a586	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ea-9125300000-590d6d9afcbefc5e29a8	2021-09-24	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

Nucleus

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
MMDBp0192031	Phosphatidylinositol 4,5-bisphosphate 5-phosphatase A	Enzyme	Q15735	Homo sapiens
MMDBp0192032	Inositol polyphosphate 5-phosphatase K	Enzyme	Q9BT40	Homo sapiens
MMDBp0192595	Inositol-trisphosphate 3-kinase B	Unknown	P27987	Homo sapiens
MMDBp0192596	Inositol-trisphosphate 3-kinase A	Enzyme	P23677	Homo sapiens
MMDBp0193859	Inositol-trisphosphate 3-kinase C	Unknown	Q96DU7	Homo sapiens
MMDBp0193888	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	Enzyme	O15357	Homo sapiens
MMDBp0194174	Multiple inositol polyphosphate phosphatase 1	Enzyme	Q9UNW1	Homo sapiens
MMDBp0194175	Inositol-tetrakisphosphate 1-kinase	Unknown	Q13572	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0001657	Adenosine triphosphate	ADP	Inositol polyphosphate multikinase	Inositol-1, 3, 4, 5-Triphosphate 6-Kinase, Nucleus	VMH	12027805 12223481 2906139
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
MMDBr0001667	Adenosine triphosphate	ADP	Inositol-trisphosphate 3-kinase a	Inositol-1, 4, 5-Trisphosphate 3-Kinase	VMH	11085927 1654894 2906139
MMDBr0001668	Adenosine triphosphate	ADP	Inositol polyphosphate multikinase	Inositol-1, 4, 5-Trisphosphate 3-Kinase, Nucleus	VMH	12027805 12223481 2906139
MMDBr0010380	Water	Inositol 1,4,5-trisphosphate	Multiple inositol-polyphosphate phosphatase 1	D-Myo-Inositol 1, 3, 4, 5-Tetrakisphosphate 3-Phosphohydrolase	VMH; KEGG	30371894
MMDBr0010381	Adenosine triphosphate	ADP	Inositol-tetrakisphosphate 1-kinase	ATP:1D-Myo-Inositol-1, 3, 4-Trisphosphate 5-Phosphotransferase	VMH; KEGG	30371894
MMDBr0012965	Inositol 1,4,5-trisphosphate	1D-Myo-Inositol 1,3,4,5-tetrakisphosphate	Inositol polyphosphate multikinase	Phosphorylation	RHEA	34755880
MMDBr0012966	Inositol 1,4,5-trisphosphate	1D-Myo-Inositol 1,3,4,5-tetrakisphosphate	Inositol polyphosphate multikinase	Phosphorylation	RHEA	34755880
MMDBr0019998	Adenosine triphosphate	Adenosine diphosphate	Not Available		PathBank	31602464
MMDBr0019999	Water	Phosphate	Phosphatidylinositol 4,5-bisphosphate 5-phosphatase INP51	Dephosphorylation	PathBank	31602464
MMDBr0020016	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	3	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

HMDB0001059

DrugBank ID

DB01863

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022398

KNApSAcK ID

Not Available

Chemspider ID

17216047

KEGG Compound ID

C01272

BioCyc ID

CPD-506

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107758

PDB ID

Not Available

ChEBI ID

16783

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Han SY, Kato H, Kato S, Suzuki T, Shibata H, Ishii S, Shiiba K, Matsuno S, Kanamaru R, Ishioka C: Functional evaluation of PTEN missense mutations using in vitro phosphoinositide phosphatase assay. Cancer Res. 2000 Jun 15;60(12):3147-51. [PubMed:10866302 ]
Cozier GE, Lockyer PJ, Reynolds JS, Kupzig S, Bottomley JR, Millard TH, Banting G, Cullen PJ: GAP1IP4BP contains a novel group I pleckstrin homology domain that directs constitutive plasma membrane association. J Biol Chem. 2000 Sep 8;275(36):28261-8. doi: 10.1074/jbc.M000469200. [PubMed:10869341 ]
Horne G, Potter BV: Synthesis of the enantiomers of 6-deoxy-myo-inositol 1,3,4,5-tetrakisphosphate, structural analogues of myo-inositol 1,3,4,5-tetrakisphosphate. Chemistry. 2001 Jan 5;7(1):80-7. doi: 10.1002/1521-3765(20010105)7:1<80::aid-chem80>3.0.co;2-b. [PubMed:11205029 ]
Pouillon V, Hascakova-Bartova R, Pajak B, Adam E, Bex F, Dewaste V, Van Lint C, Leo O, Erneux C, Schurmans S: Inositol 1,3,4,5-tetrakisphosphate is essential for T lymphocyte development. Nat Immunol. 2003 Nov;4(11):1136-43. doi: 10.1038/ni980. Epub 2003 Sep 28. [PubMed:14517551 ]
Xia HJ, Yang G: Inositol 1,4,5-trisphosphate 3-kinases: functions and regulations. Cell Res. 2005 Feb;15(2):83-91. doi: 10.1038/sj.cr.7290270. [PubMed:15740635 ]

Showing metabocard for 1D-Myo-Inositol 1,3,4,5-tetrakisphosphate (MMDBc0033093)

MOL for #<Metabolite:0x000055e8c544de10>

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Structure for #<Metabolite:0x000055e8c544de10>

3D Structure for #<Metabolite:0x000055e8c544de10>