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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:52:17 UTC

Update Date

2021-09-24 08:52:17 UTC

HMDB ID

HMDB0304318

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-myo-inositol (1,3,4)-trisphosphate

Description

D-myo-inositol (1,3,4)-trisphosphate, also known as ins(1,3,4)p3 or inositol 1,3,4-trisphosphoric acid, is a member of the class of compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. D-myo-inositol (1,3,4)-trisphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). D-myo-inositol (1,3,4)-trisphosphate can be found in a number of food items such as vanilla, hyacinth bean, japanese pumpkin, and green bean, which makes D-myo-inositol (1,3,4)-trisphosphate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131514202D          

 30 30  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  3  9  1  6  0  0  0
  4 19  1  6  0  0  0
  5 20  1  6  0  0  0
  6 21  1  6  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  3 27  1  1  0  0  0
  4 28  1  1  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
M  CHG  6  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  END

HMDB0304318
     RDKit          3D
D-myo-inositol (1,3,4)-trisphosphate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -2.2578    2.8379    1.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    2.9252    1.5898 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5591    3.7880    0.1521 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0690    3.6723    2.8268 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2179    1.3274    1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    0.8913    0.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6589    0.5577   -0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3707    1.6674   -1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -0.4645   -0.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4273    0.1747    0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.0147    0.1599 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3279   -1.4159   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.5178    1.3872 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1926    1.0021   -1.2125 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.7313   -1.5114    0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3586   -2.7496    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.6161   -0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3039   -2.6675    0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -0.3356    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2615   -0.2343   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -0.2358   -0.6830 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4578   -1.5904   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    0.0166    0.9525 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.6481    0.9215   -1.6546 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0725    1.7250   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    0.0893   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    1.6797   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -0.9190   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.3965    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -2.9052   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -1.8800   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -3.4851    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -0.4016    1.0191 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
  6 25  1  6
  7 26  1  6
  8 27  1  0
  9 28  1  6
 15 29  1  1
 16 30  1  0
 17 31  1  6
 18 32  1  0
 19 33  1  1
M  CHG  6   3  -1   4  -1  13  -1  14  -1  23  -1  24  -1
M  END


  Mrv1533007131514202D          

 30 30  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  3  9  1  6  0  0  0
  4 19  1  6  0  0  0
  5 20  1  6  0  0  0
  6 21  1  6  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  3 27  1  1  0  0  0
  4 28  1  1  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
M  CHG  6  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  END
> <DATABASE_ID>
HMDB0304318

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)[C@@]([H])(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(O)[C@@]1([H])OP([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)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1

> <INCHI_KEY>
MMWCIQZXVOZEGG-MLQGYMEPSA-H

> <FORMULA>
C6H9O15P3

> <MOLECULAR_WEIGHT>
414.048

> <EXACT_MASS>
413.918722063

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.033763339123926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-4.152707746

> <ALOGPS_LOGS>
-0.83

> <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>
277.95000000000005

> <JCHEM_REFRACTIVITY>
61.66350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304318
     RDKit          3D
D-myo-inositol (1,3,4)-trisphosphate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -2.2578    2.8379    1.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    2.9252    1.5898 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5591    3.7880    0.1521 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0690    3.6723    2.8268 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2179    1.3274    1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    0.8913    0.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6589    0.5577   -0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3707    1.6674   -1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -0.4645   -0.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4273    0.1747    0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.0147    0.1599 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3279   -1.4159   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.5178    1.3872 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1926    1.0021   -1.2125 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.7313   -1.5114    0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3586   -2.7496    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.6161   -0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3039   -2.6675    0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -0.3356    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2615   -0.2343   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -0.2358   -0.6830 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4578   -1.5904   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    0.0166    0.9525 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.6481    0.9215   -1.6546 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0725    1.7250   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    0.0893   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    1.6797   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -0.9190   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.3965    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -2.9052   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -1.8800   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -3.4851    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -0.4016    1.0191 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
  6 25  1  6
  7 26  1  6
  8 27  1  0
  9 28  1  6
 15 29  1  1
 16 30  1  0
 17 31  1  6
 18 32  1  0
 19 33  1  1
M  CHG  6   3  -1   4  -1  13  -1  14  -1  23  -1  24  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0       5.335  -0.000   0.000  0.00  0.00           P+0
HETATM   23  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM   24  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   25  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    2    4    7   25                                             
CONECT    2    1    5    8   26                                             
CONECT    3    4    6    9   27                                             
CONECT    4    1    3   19   28                                             
CONECT    5    2    6   20   29                                             
CONECT    6    3    5   21   30                                             
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10   22                                                            
CONECT   11   22                                                            
CONECT   12   22                                                            
CONECT   13   23                                                            
CONECT   14   23                                                            
CONECT   15   23                                                            
CONECT   16   24                                                            
CONECT   17   24                                                            
CONECT   18   24                                                            
CONECT   19    4   22                                                       
CONECT   20    5   23                                                       
CONECT   21    6   24                                                       
CONECT   22   10   11   12   19                                             
CONECT   23   13   14   15   20                                             
CONECT   24   16   17   18   21                                             
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0304318
HETATM    1  O1  UNL     1      -2.258   2.838   1.897  1.00  0.00           O  
HETATM    2  P1  UNL     1      -0.767   2.925   1.590  1.00  0.00           P  
HETATM    3  O2  UNL     1      -0.559   3.788   0.152  1.00  0.00           O1-
HETATM    4  O3  UNL     1       0.069   3.672   2.827  1.00  0.00           O1-
HETATM    5  O4  UNL     1      -0.218   1.327   1.320  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.531   0.891   0.059  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.659   0.558  -0.790  1.00  0.00           C  
HETATM    8  O5  UNL     1       1.371   1.667  -1.175  1.00  0.00           O  
HETATM    9  C3  UNL     1       1.564  -0.465  -0.162  1.00  0.00           C  
HETATM   10  O6  UNL     1       2.427   0.175   0.710  1.00  0.00           O  
HETATM   11  P2  UNL     1       4.031   0.015   0.160  1.00  0.00           P  
HETATM   12  O7  UNL     1       4.328  -1.416  -0.232  1.00  0.00           O  
HETATM   13  O8  UNL     1       5.076   0.518   1.387  1.00  0.00           O1-
HETATM   14  O9  UNL     1       4.193   1.002  -1.212  1.00  0.00           O1-
HETATM   15  C4  UNL     1       0.731  -1.511   0.532  1.00  0.00           C  
HETATM   16  O10 UNL     1       1.359  -2.750   0.293  1.00  0.00           O  
HETATM   17  C5  UNL     1      -0.651  -1.616  -0.065  1.00  0.00           C  
HETATM   18  O11 UNL     1      -1.304  -2.668   0.614  1.00  0.00           O  
HETATM   19  C6  UNL     1      -1.436  -0.336   0.071  1.00  0.00           C  
HETATM   20  O12 UNL     1      -2.261  -0.234  -1.041  1.00  0.00           O  
HETATM   21  P3  UNL     1      -3.884  -0.236  -0.683  1.00  0.00           P  
HETATM   22  O13 UNL     1      -4.458  -1.590  -1.101  1.00  0.00           O  
HETATM   23  O14 UNL     1      -4.209   0.017   0.952  1.00  0.00           O1-
HETATM   24  O15 UNL     1      -4.648   0.922  -1.655  1.00  0.00           O1-
HETATM   25  H1  UNL     1      -1.072   1.725  -0.457  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.255   0.089  -1.734  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.557   1.680  -2.159  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.158  -0.919  -1.002  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.709  -1.396   1.631  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.409  -2.905  -0.703  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.513  -1.880  -1.141  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.120  -3.485   0.097  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.006  -0.402   1.019  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    5    6
CONECT    6    7   19   25
CONECT    7    8    9   26
CONECT    8   27
CONECT    9   10   15   28
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   15   16   17   29
CONECT   16   30
CONECT   17   18   19   31
CONECT   18   32
CONECT   19   20   33
CONECT   20   21
CONECT   21   22   22   23   24
END

HMDB0304318
     RDKit          3D
D-myo-inositol (1,3,4)-trisphosphate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -2.2578    2.8379    1.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    2.9252    1.5898 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5591    3.7880    0.1521 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0690    3.6723    2.8268 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2179    1.3274    1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    0.8913    0.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6589    0.5577   -0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3707    1.6674   -1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -0.4645   -0.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4273    0.1747    0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.0147    0.1599 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3279   -1.4159   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.5178    1.3872 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1926    1.0021   -1.2125 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.7313   -1.5114    0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3586   -2.7496    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.6161   -0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3039   -2.6675    0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -0.3356    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2615   -0.2343   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -0.2358   -0.6830 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4578   -1.5904   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    0.0166    0.9525 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.6481    0.9215   -1.6546 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0725    1.7250   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    0.0893   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    1.6797   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -0.9190   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.3965    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -2.9052   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -1.8800   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -3.4851    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -0.4016    1.0191 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
  6 25  1  6
  7 26  1  6
  8 27  1  0
  9 28  1  6
 15 29  1  1
 16 30  1  0
 17 31  1  6
 18 32  1  0
 19 33  1  1
M  CHG  6   3  -1   4  -1  13  -1  14  -1  23  -1  24  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1D-Myo-inositol 1,3,4-trisphosphate	ChEBI
1D-Myo-inositol 1,3,4-trisphosphoric acid	Generator
1D-Myo-inositol 1,3,4-trisphosphoric acid(6-)	Generator
myo-Inositol 1,3,4-trisphosphate	MeSH
Inositol 1,3,4-triphosphate	MeSH
Inositol 1,3,4-trisphosphate	MeSH
Inositol 1,3,4-trisphosphate, (D)-isomer	MeSH
1,3,4-ITP	MeSH
D-Myo-inositol (1,3,4)-trisphosphoric acid	Generator

Chemical Formula

C₆H₉O₁₅P₃

Average Molecular Weight

414.048

Monoisotopic Molecular Weight

413.918722063

IUPAC Name

(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate

Traditional Name

(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)[C@@]([H])(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(O)[C@@]1([H])OP([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)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1

InChI Key

MMWCIQZXVOZEGG-MLQGYMEPSA-H

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

inositol phosphate oxoanion (CHEBI:58414 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.55	ALOGPS
logP	-4.2	ChemAxon
logS	-0.83	ALOGPS
pKa (Strongest Acidic)	0.54	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	277.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.66 m³·mol⁻¹	ChemAxon
Polarizability	28.03 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	175.385	32859911
AllCCS	[M+H-H2O]+	172.738	32859911
AllCCS	[M+Na]+	178.522	32859911
AllCCS	[M+NH4]+	177.824	32859911
AllCCS	[M-H]-	136.524	32859911
AllCCS	[M+Na-2H]-	134.536	32859911
AllCCS	[M+HCOO]-	132.492	32859911
DeepCCS	[M+H]+	149.36	30932474
DeepCCS	[M-H]-	147.401	30932474
DeepCCS	[M-2H]-	182.022	30932474
DeepCCS	[M+Na]+	156.666	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030782

KNApSAcK ID

Not Available

Chemspider ID

26331165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201948

PDB ID

Not Available

ChEBI ID

58414

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for D-myo-inositol (1,3,4)-trisphosphate (HMDB0304318)

MOL for HMDB0304318 (D-myo-inositol (1,3,4)-trisphosphate)

3D MOL for HMDB0304318 (D-myo-inositol (1,3,4)-trisphosphate)

3D SDF for HMDB0304318 (D-myo-inositol (1,3,4)-trisphosphate)

3D-SDF for HMDB0304318 (D-myo-inositol (1,3,4)-trisphosphate)

PDB for HMDB0304318 (D-myo-inositol (1,3,4)-trisphosphate)

3D PDB for HMDB0304318 (D-myo-inositol (1,3,4)-trisphosphate)

SMILES for HMDB0304318 (D-myo-inositol (1,3,4)-trisphosphate)

INCHI for HMDB0304318 (D-myo-inositol (1,3,4)-trisphosphate)

Structure for HMDB0304318 (D-myo-inositol (1,3,4)-trisphosphate)

3D Structure for HMDB0304318 (D-myo-inositol (1,3,4)-trisphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices