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Showing metabocard for D-myo-Inositol 3,4-bisphosphate (HMDB0006235)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-22 18:41:52 UTC
Update Date2021-09-14 15:39:06 UTC
HMDB IDHMDB0006235
Secondary Accession Numbers
  • HMDB06235
Metabolite Identification
Common NameD-myo-Inositol 3,4-bisphosphate
DescriptionD-myo-Inositol 3,4-bisphosphate 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. D-myo-Inositol 3,4-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, D-myo-inositol 3,4-bisphosphate participates in a number of enzymatic reactions. In particular, D-myo-inositol 3,4-bisphosphate can be biosynthesized from inositol 1,3,4-trisphosphate through the action of the enzyme inositol polyphosphate 1-phosphatase. D-myo-Inositol 3,4-bisphosphate is an intermediate in inositol phosphate metabolism. D-myo-Inositol 3,4-bisphosphate is converted from D-myo-inositol-3-phosphate via inositol polyphosphate-4-phosphatase (EC 3.1.3.66).
Structure
Data?1582752376
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006235 (D-myo-Inositol 3,4-bisphosphate)

  Mrv1652309042000312D          

 20 20  0  0  0  0            999 V2000
 9999.687810000.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6878 9999.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.4025 9999.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1169 9999.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.117010000.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.402410000.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.4024 9998.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6876 9998.0654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0997 9997.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9728 9998.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2756 9997.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.976110000.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9749 9999.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.402010001.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.828110000.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8328 9999.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8323 9998.4774    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.6574 9998.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1160 9998.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2442 9997.7626    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
  6 14  1  6  0  0  0
  5 15  1  6  0  0  0
 17 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 16 17  1  0  0  0  0
  4 16  1  6  0  0  0
M  END
Download

3D MOL for HMDB0006235 (D-myo-Inositol 3,4-bisphosphate)

HMDB0006235
     RDKit          3D
D-myo-Inositol 3,4-bisphosphate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.1075    2.0450   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    1.9194   -0.9829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9252    3.2232   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    1.8988   -2.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.4718   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.4029    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2387   -0.7637    1.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4942   -0.3673    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.8920    0.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2483   -1.5341   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -2.1154   -0.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2481   -3.4901   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.4531    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3097   -1.7142   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    0.0522    0.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7004    0.7459    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    1.7580    0.5649 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0088    2.0390    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    3.2288    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    1.1507   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    3.3263   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.1984   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    1.3015    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.0960    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -1.0762    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -2.8183    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -2.2409   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.6814   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -3.7697    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -1.8388    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.5429   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.3415   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.5571    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.7335   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  7 24  1  1
  8 25  1  0
  9 26  1  1
 10 27  1  0
 11 28  1  6
 12 29  1  0
 13 30  1  1
 14 31  1  0
 15 32  1  6
 19 33  1  0
 20 34  1  0
M  END
Download

3D SDF for HMDB0006235 (D-myo-Inositol 3,4-bisphosphate)

  Mrv1652309042000312D          

 20 20  0  0  0  0            999 V2000
 9999.687810000.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6878 9999.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.4025 9999.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1169 9999.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.117010000.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.402410000.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.4024 9998.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6876 9998.0654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0997 9997.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9728 9998.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2756 9997.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.976110000.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9749 9999.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.402010001.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.828110000.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8328 9999.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8323 9998.4774    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.6574 9998.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1160 9998.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2442 9997.7626    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
  6 14  1  6  0  0  0
  5 15  1  6  0  0  0
 17 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 16 17  1  0  0  0  0
  4 16  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006235

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
MCKAJXMRULSUKI-CNWJWELYSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.03042167028287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-4.029141714666666

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.290193047050951

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6564929747342663

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646813811123052

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
57.520799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006235 (D-myo-Inositol 3,4-bisphosphate)

HMDB0006235
     RDKit          3D
D-myo-Inositol 3,4-bisphosphate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.1075    2.0450   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    1.9194   -0.9829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9252    3.2232   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    1.8988   -2.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.4718   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.4029    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2387   -0.7637    1.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4942   -0.3673    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.8920    0.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2483   -1.5341   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -2.1154   -0.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2481   -3.4901   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.4531    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3097   -1.7142   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    0.0522    0.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7004    0.7459    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    1.7580    0.5649 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0088    2.0390    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    3.2288    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    1.1507   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    3.3263   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.1984   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    1.3015    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.0960    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -1.0762    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -2.8183    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -2.2409   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.6814   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -3.7697    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -1.8388    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.5429   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.3415   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.5571    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.7335   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  7 24  1  1
  8 25  1  0
  9 26  1  1
 10 27  1  0
 11 28  1  6
 12 29  1  0
 13 30  1  1
 14 31  1  0
 15 32  1  6
 19 33  1  0
 20 34  1  0
M  END
Download

PDB for HMDB0006235 (D-myo-Inositol 3,4-bisphosphate)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8666.0848667.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.0848666.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.4188665.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8668.7528666.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8668.7528667.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8667.4188668.443   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8667.4188663.825   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0    8666.0848663.055   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0    8666.8538661.726   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8664.7498663.825   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8665.3148661.726   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8664.7558668.443   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8664.7538665.362   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8667.4178669.976   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8670.0798668.438   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8670.0888665.368   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0    8670.0878663.824   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0    8671.6278663.826   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8668.7508663.051   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8670.8568662.490   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   16                                                  
CONECT    5    4    6   15                                                  
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    6                                                            
CONECT   15    5                                                            
CONECT   16   17    4                                                       
CONECT   17   20   19   18   16                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END
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3D PDB for HMDB0006235 (D-myo-Inositol 3,4-bisphosphate)

COMPND    HMDB0006235
HETATM    1  O1  UNL     1      -3.107   2.045  -0.005  1.00  0.00           O  
HETATM    2  P1  UNL     1      -1.971   1.919  -0.983  1.00  0.00           P  
HETATM    3  O2  UNL     1      -0.925   3.223  -0.768  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.551   1.899  -2.584  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.152   0.472  -0.737  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.560   0.403   0.524  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.239  -0.764   1.250  1.00  0.00           C  
HETATM    8  O5  UNL     1      -2.494  -0.367   1.718  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.341  -1.892   0.258  1.00  0.00           C  
HETATM   10  O6  UNL     1      -2.248  -1.534  -0.762  1.00  0.00           O  
HETATM   11  C4  UNL     1       0.016  -2.115  -0.346  1.00  0.00           C  
HETATM   12  O7  UNL     1       0.248  -3.490  -0.434  1.00  0.00           O  
HETATM   13  C5  UNL     1       1.124  -1.453   0.478  1.00  0.00           C  
HETATM   14  O8  UNL     1       2.310  -1.714  -0.209  1.00  0.00           O  
HETATM   15  C6  UNL     1       0.909   0.052   0.407  1.00  0.00           C  
HETATM   16  O9  UNL     1       1.700   0.746   1.279  1.00  0.00           O  
HETATM   17  P2  UNL     1       2.822   1.758   0.565  1.00  0.00           P  
HETATM   18  O10 UNL     1       4.009   2.039   1.419  1.00  0.00           O  
HETATM   19  O11 UNL     1       2.054   3.229   0.226  1.00  0.00           O  
HETATM   20  O12 UNL     1       3.380   1.151  -0.919  1.00  0.00           O  
HETATM   21  H1  UNL     1      -0.317   3.326  -1.564  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.503   2.198  -2.621  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.731   1.301   1.134  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.633  -1.096   2.117  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.173  -1.076   1.603  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.709  -2.818   0.753  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.244  -2.241  -1.453  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.034  -1.681  -1.367  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.903  -3.770   0.233  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.162  -1.839   1.494  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.224  -2.543  -0.746  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.216   0.342  -0.622  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.514   3.557   0.985  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.274   0.734  -0.788  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   21
CONECT    4   22
CONECT    5    6
CONECT    6    7   15   23
CONECT    7    8    9   24
CONECT    8   25
CONECT    9   10   11   26
CONECT   10   27
CONECT   11   12   13   28
CONECT   12   29
CONECT   13   14   15   30
CONECT   14   31
CONECT   15   16   32
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   33
CONECT   20   34
END
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SMILES for HMDB0006235 (D-myo-Inositol 3,4-bisphosphate)

O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
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INCHI for HMDB0006235 (D-myo-Inositol 3,4-bisphosphate)

InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Inositol 3,4-bisphosphateChEBI
1D-Myo-inositol 3,4-bisphosphateKegg
Inositol 3,4-bisphosphoric acidGenerator
1D-Myo-inositol 3,4-bisphosphoric acidGenerator
D-Myo-inositol 3,4-bisphosphoric acidGenerator
Myo-inositol 1,2-bisphosphateMeSH
Inositol 1,2-bisphosphateMeSH
Inositol 3,4-diphosphateMeSH
D-myo-Inositol 3,4-bisphosphateChEBI
1D-myo-Inositol 3,4-bis(dihydrogen phosphate)HMDB
1D-myo-Inositol 3,4-diphosphateHMDB
D-myo-Inositol 3,4-diphosphateHMDB
Ins(3,4)P2HMDB
Chemical FormulaC6H14O12P2
Average Molecular Weight340.1157
Monoisotopic Molecular Weight339.996048936
IUPAC Name{[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry Number69256-53-7
SMILES
O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
InChI Identifier
InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1
InChI KeyMCKAJXMRULSUKI-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.
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
RoleNot Available
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
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023852
KNApSAcK IDNot Available
Chemspider ID389196
KEGG Compound IDC04063
BioCyc IDD-MYO-INOSITOL-34-BISPHOSPHATE
BiGG ID43066
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440211
PDB IDNot Available
ChEBI ID28858
Food Biomarker OntologyNot Available
VMH IDMI34P
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. 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
2. Type II inositol 3,4-bisphosphate 4-phosphatase
General function:
Involved in phosphatidyl-inositol-4,5-bisphosphate 4-ph
Specific function:
Catalyzes the hydrolysis of the 4-position phosphate of phosphatidylinositol 3,4-bisphosphate, inositol 1,3,4-trisphosphate and inositol 1,4-bisphosphate.
Gene Name:
INPP4B
Uniprot ID:
O15327
Molecular weight:
104737.105
Reactions
D-myo-Inositol 3,4-bisphosphate + Water → myo-Inositol 1-phosphate + Phosphatedetails
Enzyme Details
3. Type I inositol 3,4-bisphosphate 4-phosphatase
General function:
Involved in phosphatidyl-inositol-4,5-bisphosphate 4-ph
Specific function:
Catalyzes the hydrolysis of the 4-position phosphate of phosphatidylinositol 3,4-bisphosphate, inositol 1,3,4-trisphosphate and inositol 3,4-bisphosphate.
Gene Name:
INPP4A
Uniprot ID:
Q96PE3
Molecular weight:
109954.68
Reactions
D-myo-Inositol 3,4-bisphosphate + Water → myo-Inositol 1-phosphate + Phosphatedetails