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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:37:44 UTC

Update Date

2021-09-24 06:37:44 UTC

HMDB ID

HMDB0304036

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1D-myo-inositol (1,2,3,4,6)-pentakisphosphate

Description

1d-myo-inositol (1,2,3,4,6)-pentakisphosphate is also known as insp5 or inositol pentakisphosphate. 1d-myo-inositol (1,2,3,4,6)-pentakisphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). 1d-myo-inositol (1,2,3,4,6)-pentakisphosphate can be found in a number of food items such as sour cherry, blackcurrant, ginkgo nuts, and triticale, which makes 1d-myo-inositol (1,2,3,4,6)-pentakisphosphate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131514082D          

 38 38  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  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
    2.1434    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    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
    3.5724    0.4125    0.0000 O   0  0  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  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    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
    0.7145    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  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   -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
    1.4289    2.4750    0.0000 P   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   -1.6500    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
    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
   -0.0000   -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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  1  0  0  0
  4 25  1  1  0  0  0
  5 26  1  6  0  0  0
 27  6  1  0  0  0  0
 28  8  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  2  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  2  0  0  0  0
 29 24  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 16  2  0  0  0  0
 30 25  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  2  0  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  2  0  0  0  0
 32 27  1  0  0  0  0
 33  1  1  0  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
  4 36  1  1  0  0  0
  5 37  1  1  0  0  0
 38  6  1  0  0  0  0
M  CHG  8   8  -1   9  -1  11  -1  12  -1  14  -1  15  -1  17  -1  18  -1
M  CHG  2  20  -1  21  -1
M  END

HMDB0304036
     RDKit          3D
1D-myo-inositol (1,2,3,4,6)-pentakisphosphate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.5322    3.8584    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.2301    1.5929 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0107    4.4497    1.6731 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0291    2.2430    2.9361 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0112    2.3299    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.9412    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    0.3952   -0.3310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2506    0.9586   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.8736   -1.8053 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2172    1.5552   -3.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    3.5296   -1.6934 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8246    1.4936   -0.6507 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2124   -1.1056   -0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7621   -1.5931    0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -2.4309    0.5560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5459   -3.0953    1.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -3.6434   -0.5993 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4789   -1.4322    0.1432 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1253   -1.7331   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -1.7806   -1.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -1.0974    0.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2145   -1.4683    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -2.3656    1.8754 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9525   -3.2295    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -3.3157    3.2321 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8443   -1.2630    2.1147 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3033    0.3957   -0.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6369    0.8133   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.7079   -1.2953 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1481    2.6278   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.6402   -1.2351 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1888    2.6099   -2.7156 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1418    0.7569    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.7203    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -1.3918   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -2.7863   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -2.6628   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -1.4955   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    0.7600    0.6962 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 27  6  1  0
  6 33  1  0
  7 34  1  1
 13 35  1  6
 19 36  1  0
 20 37  1  0
 21 38  1  6
 27 39  1  1
M  CHG  8   3  -1   4  -1  11  -1  12  -1  17  -1  18  -1  25  -1  26  -1
M  CHG  2  31  -1  32  -1
M  END


  Mrv1533007131514082D          

 38 38  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  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
    2.1434    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    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
    3.5724    0.4125    0.0000 O   0  0  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  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    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
    0.7145    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  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   -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
    1.4289    2.4750    0.0000 P   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   -1.6500    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
    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
   -0.0000   -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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  1  0  0  0
  4 25  1  1  0  0  0
  5 26  1  6  0  0  0
 27  6  1  0  0  0  0
 28  8  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  2  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  2  0  0  0  0
 29 24  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 16  2  0  0  0  0
 30 25  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  2  0  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  2  0  0  0  0
 32 27  1  0  0  0  0
 33  1  1  0  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
  4 36  1  1  0  0  0
  5 37  1  1  0  0  0
 38  6  1  0  0  0  0
M  CHG  8   8  -1   9  -1  11  -1  12  -1  14  -1  15  -1  17  -1  18  -1
M  CHG  2  20  -1  21  -1
M  END
> <DATABASE_ID>
HMDB0304036

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)C([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1?,2-,3+,4+,5-,6?

> <INCHI_KEY>
CTPQAXVNYGZUAJ-UYSNGIAKSA-D

> <FORMULA>
C6H7O21P5

> <MOLECULAR_WEIGHT>
569.975

> <EXACT_MASS>
569.822278034

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.72810422799341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-10

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-4.399839808666667

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10

> <JCHEM_PKA>
0.6363247192687775

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1881270613850381

> <JCHEM_POLAR_SURFACE_AREA>
382.3300000000001

> <JCHEM_REFRACTIVITY>
78.92250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304036
     RDKit          3D
1D-myo-inositol (1,2,3,4,6)-pentakisphosphate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.5322    3.8584    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.2301    1.5929 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0107    4.4497    1.6731 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0291    2.2430    2.9361 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0112    2.3299    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.9412    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    0.3952   -0.3310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2506    0.9586   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.8736   -1.8053 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2172    1.5552   -3.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    3.5296   -1.6934 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8246    1.4936   -0.6507 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2124   -1.1056   -0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7621   -1.5931    0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -2.4309    0.5560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5459   -3.0953    1.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -3.6434   -0.5993 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4789   -1.4322    0.1432 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1253   -1.7331   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -1.7806   -1.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -1.0974    0.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2145   -1.4683    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -2.3656    1.8754 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9525   -3.2295    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -3.3157    3.2321 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8443   -1.2630    2.1147 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3033    0.3957   -0.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6369    0.8133   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.7079   -1.2953 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1481    2.6278   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.6402   -1.2351 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1888    2.6099   -2.7156 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1418    0.7569    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.7203    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -1.3918   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -2.7863   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -2.6628   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -1.4955   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    0.7600    0.6962 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 27  6  1  0
  6 33  1  0
  7 34  1  1
 13 35  1  6
 19 36  1  0
 20 37  1  0
 21 38  1  6
 27 39  1  1
M  CHG  8   3  -1   4  -1  11  -1  12  -1  17  -1  18  -1  25  -1  26  -1
M  CHG  2  31  -1  32  -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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       4.001   5.390   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
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-1
HETATM   16  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0       2.667   4.620   0.000  0.00  0.00           P+0
HETATM   29  P   UNK     0       5.335  -0.000   0.000  0.00  0.00           P+0
HETATM   30  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0       2.667  -3.080   0.000  0.00  0.00           P+0
HETATM   32  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   33  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    2    3    7   33                                             
CONECT    2    1    4   23   34                                             
CONECT    3    1    5   24   35                                             
CONECT    4    2    6   25   36                                             
CONECT    5    3    6   26   37                                             
CONECT    6    4    5   27   38                                             
CONECT    7    1                                                            
CONECT    8   28                                                            
CONECT    9   28                                                            
CONECT   10   28                                                            
CONECT   11   29                                                            
CONECT   12   29                                                            
CONECT   13   29                                                            
CONECT   14   30                                                            
CONECT   15   30                                                            
CONECT   16   30                                                            
CONECT   17   31                                                            
CONECT   18   31                                                            
CONECT   19   31                                                            
CONECT   20   32                                                            
CONECT   21   32                                                            
CONECT   22   32                                                            
CONECT   23    2   28                                                       
CONECT   24    3   29                                                       
CONECT   25    4   30                                                       
CONECT   26    5   31                                                       
CONECT   27    6   32                                                       
CONECT   28    8    9   10   23                                             
CONECT   29   11   12   13   24                                             
CONECT   30   14   15   16   25                                             
CONECT   31   17   18   19   26                                             
CONECT   32   20   21   22   27                                             
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    HMDB0304036
HETATM    1  O1  UNL     1      -1.532   3.858   1.584  1.00  0.00           O  
HETATM    2  P1  UNL     1      -0.157   3.230   1.593  1.00  0.00           P  
HETATM    3  O2  UNL     1       1.011   4.450   1.673  1.00  0.00           O1-
HETATM    4  O3  UNL     1      -0.029   2.243   2.936  1.00  0.00           O1-
HETATM    5  O4  UNL     1       0.011   2.330   0.196  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.015   0.941   0.445  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.187   0.395  -0.331  1.00  0.00           C  
HETATM    8  O5  UNL     1      -1.251   0.959  -1.604  1.00  0.00           O  
HETATM    9  P2  UNL     1      -2.651   1.874  -1.805  1.00  0.00           P  
HETATM   10  O6  UNL     1      -3.217   1.555  -3.171  1.00  0.00           O  
HETATM   11  O7  UNL     1      -2.350   3.530  -1.693  1.00  0.00           O1-
HETATM   12  O8  UNL     1      -3.825   1.494  -0.651  1.00  0.00           O1-
HETATM   13  C3  UNL     1      -1.212  -1.106  -0.380  1.00  0.00           C  
HETATM   14  O9  UNL     1      -1.762  -1.593   0.786  1.00  0.00           O  
HETATM   15  P3  UNL     1      -3.199  -2.431   0.556  1.00  0.00           P  
HETATM   16  O10 UNL     1      -3.546  -3.095   1.882  1.00  0.00           O  
HETATM   17  O11 UNL     1      -3.074  -3.643  -0.599  1.00  0.00           O1-
HETATM   18  O12 UNL     1      -4.479  -1.432   0.143  1.00  0.00           O1-
HETATM   19  C4  UNL     1       0.125  -1.733  -0.636  1.00  0.00           C  
HETATM   20  O13 UNL     1       0.408  -1.781  -1.999  1.00  0.00           O  
HETATM   21  C5  UNL     1       1.260  -1.097   0.100  1.00  0.00           C  
HETATM   22  O14 UNL     1       1.214  -1.468   1.436  1.00  0.00           O  
HETATM   23  P4  UNL     1       2.591  -2.366   1.875  1.00  0.00           P  
HETATM   24  O15 UNL     1       2.952  -3.229   0.693  1.00  0.00           O  
HETATM   25  O16 UNL     1       2.312  -3.316   3.232  1.00  0.00           O1-
HETATM   26  O17 UNL     1       3.844  -1.263   2.115  1.00  0.00           O1-
HETATM   27  C6  UNL     1       1.303   0.396  -0.016  1.00  0.00           C  
HETATM   28  O18 UNL     1       1.637   0.813  -1.302  1.00  0.00           O  
HETATM   29  P5  UNL     1       3.077   1.708  -1.295  1.00  0.00           P  
HETATM   30  O19 UNL     1       3.148   2.628  -0.115  1.00  0.00           O  
HETATM   31  O20 UNL     1       4.389   0.640  -1.235  1.00  0.00           O1-
HETATM   32  O21 UNL     1       3.189   2.610  -2.716  1.00  0.00           O1-
HETATM   33  H1  UNL     1      -0.142   0.757   1.513  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.104   0.720   0.203  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.873  -1.392  -1.229  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.064  -2.786  -0.287  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.787  -2.663  -2.260  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.204  -1.496  -0.331  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.076   0.760   0.696  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    5    6
CONECT    6    7   27   33
CONECT    7    8   13   34
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   13   14   19   35
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   19   20   21   36
CONECT   20   37
CONECT   21   22   27   38
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   27   28   39
CONECT   28   29
CONECT   29   30   30   31   32
END

HMDB0304036
     RDKit          3D
1D-myo-inositol (1,2,3,4,6)-pentakisphosphate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.5322    3.8584    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.2301    1.5929 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0107    4.4497    1.6731 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0291    2.2430    2.9361 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0112    2.3299    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.9412    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    0.3952   -0.3310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2506    0.9586   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.8736   -1.8053 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2172    1.5552   -3.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    3.5296   -1.6934 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8246    1.4936   -0.6507 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2124   -1.1056   -0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7621   -1.5931    0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -2.4309    0.5560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5459   -3.0953    1.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -3.6434   -0.5993 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4789   -1.4322    0.1432 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1253   -1.7331   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -1.7806   -1.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -1.0974    0.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2145   -1.4683    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -2.3656    1.8754 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9525   -3.2295    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -3.3157    3.2321 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8443   -1.2630    2.1147 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3033    0.3957   -0.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6369    0.8133   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.7079   -1.2953 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1481    2.6278   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.6402   -1.2351 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1888    2.6099   -2.7156 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1418    0.7569    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.7203    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -1.3918   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -2.7863   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -2.6628   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -1.4955   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    0.7600    0.6962 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 27  6  1  0
  6 33  1  0
  7 34  1  1
 13 35  1  6
 19 36  1  0
 20 37  1  0
 21 38  1  6
 27 39  1  1
M  CHG  8   3  -1   4  -1  11  -1  12  -1  17  -1  18  -1  25  -1  26  -1
M  CHG  2  31  -1  32  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1R,3S,4R,6S)-2-Hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphoric acid	Generator
Inositol pentakisphosphate	MeSH
myo-Inositol 1,3,4,5,6-pentakisphosphate	MeSH
Inositol pentaphosphate	MeSH
Inositol-1,3,4,5,6-pentakisphosphate	MeSH
Ins(1,3,4,5,6)P5	MeSH
InsP5	MeSH
(D)-Isomer, specified as 1,2,4,5,6 OF inositol pentaphosphate	MeSH
Inositol pentis(dihydrogen phosphate)	MeSH
myo-Inositol pentakis(dihydrogen phosphate)	MeSH
1D-Myo-inositol (1,2,3,4,6)-pentakisphosphoric acid	Generator

Chemical Formula

C₆H₇O₂₁P₅

Average Molecular Weight

569.975

Monoisotopic Molecular Weight

569.822278034

IUPAC Name

(1R,3S,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate

Traditional Name

(1R,3S,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate

CAS Registry Number

Not Available

SMILES

[H]C1(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)C([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1?,2-,3+,4+,5-,6?

InChI Key

CTPQAXVNYGZUAJ-UYSNGIAKSA-D

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
Organic oxide
Hydrocarbon derivative
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.44	ALOGPS
logP	-4.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	0.19	ChemAxon
Physiological Charge	-10	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	382.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	78.92 m³·mol⁻¹	ChemAxon
Polarizability	35.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	189.885	32859911
AllCCS	[M+H-H2O]+	188.018	32859911
AllCCS	[M+Na]+	192.074	32859911
AllCCS	[M+NH4]+	191.589	32859911
AllCCS	[M-H]-	80.318	32859911
AllCCS	[M+Na-2H]-	77.278	32859911
AllCCS	[M+HCOO]-	74.136	32859911
DeepCCS	[M+H]+	169.289	30932474
DeepCCS	[M-H]-	167.394	30932474
DeepCCS	[M-2H]-	201.073	30932474
DeepCCS	[M+Na]+	175.844	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

FDB030287

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23615305

PDB ID

Not Available

ChEBI ID

Not Available

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 1D-myo-inositol (1,2,3,4,6)-pentakisphosphate (HMDB0304036)

MOL for HMDB0304036 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

3D MOL for HMDB0304036 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

3D SDF for HMDB0304036 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

3D-SDF for HMDB0304036 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

PDB for HMDB0304036 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

3D PDB for HMDB0304036 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

SMILES for HMDB0304036 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

INCHI for HMDB0304036 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

Structure for HMDB0304036 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

3D Structure for HMDB0304036 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices