MiMeDB: Showing metabocard for Inositol 1,3,4,5,6-pentakisphosphate (MMDBc0033185)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:38:11 UTC

Update Date

2022-08-31 22:29:34 UTC

Metabolite ID

MMDBc0033185

Metabolite Identification

Common Name

Inositol 1,3,4,5,6-pentakisphosphate

Description

1D-Myo-Inositol 1,3,4,5,6-pentakisphosphate (IP5) is an intermediate in inositol pyrophosphates biosynthesis pathway. IP5 is the precursor in 1D-myo-inositol hexakisphosphate (IP6) biosynthesis pathway. IP6 is one of the most prevalent forms of phosphorylated inositols in the eukaryotic cell. It is a strong chelator of important minerals such as calcium, magnesium, iron and zinc. The main function of IP6 in yeast is related to regulation of mRNA export from the nucleus. [Biocyc PWY-6369 and PWY-6361]

Structure

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


  Mrv1652309042000292D          

 38 38  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  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
    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
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  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  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  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  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  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  0  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
   -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  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  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  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  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
  1  7  1  6  0  0  0
  2 23  1  6  0  0  0
  3 24  1  6  0  0  0
  4 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 27  1  6  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
  1 33  1  1  0  0  0
  2 34  1  1  0  0  0
  3 35  1  1  0  0  0
  4 36  1  6  0  0  0
  5 37  1  6  0  0  0
  6 38  1  1  0  0  0
M  END

HMDB0003529
     RDKit          3D
myo-Inositol 1,3,4,5,6-pentakisphosphate
 49 49  0  0  0  0  0  0  0  0999 V2000
   -4.1732    0.8681   -0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.8943   -0.3999 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6075    2.8397    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    2.9095   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.2299   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    0.2516   -0.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0596    0.7674   -1.5776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2000    1.9086   -2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.1652   -0.4645 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4217    1.9995    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    3.4980    0.5504 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1917    3.4285    1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    4.7640    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    3.7938   -0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.1473    0.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0034   -0.8659   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -1.1920   -0.7754 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2158   -0.7232    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -2.8703   -0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.4761   -2.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.9389    0.7147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1084   -0.4202    1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -1.4937    3.2053 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7464   -2.7798    2.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -1.9792    3.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.8926    4.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -1.0366   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5612   -2.0101   -1.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -3.2983   -1.0921 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8673   -4.5969   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -3.2275   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -3.3436    0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    3.2291    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    2.3828   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.0767   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.0328   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    1.7676   -3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.7110   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    4.6916    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    4.3887   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    0.0651    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -3.1409   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.2212   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.9710    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -2.7321    4.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -1.6313    5.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -1.3181    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994   -3.9657   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -2.7678    0.2185 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 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
  3 33  1  0
  4 34  1  0
  6 35  1  6
  7 36  1  6
  8 37  1  0
  9 38  1  6
 13 39  1  0
 14 40  1  0
 15 41  1  1
 19 42  1  0
 20 43  1  0
 21 44  1  1
 25 45  1  0
 26 46  1  0
 27 47  1  1
 31 48  1  0
 32 49  1  0
M  END


  Mrv1652309042000292D          

 38 38  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  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
    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
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  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  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  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  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  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  0  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
   -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  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  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  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  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
  1  7  1  6  0  0  0
  2 23  1  6  0  0  0
  3 24  1  6  0  0  0
  4 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 27  1  6  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
  1 33  1  1  0  0  0
  2 34  1  1  0  0  0
  3 35  1  1  0  0  0
  4 36  1  6  0  0  0
  5 37  1  6  0  0  0
  6 38  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033185

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(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)/t1-,2+,3-,4-,5+,6+

> <INCHI_KEY>
CTPQAXVNYGZUAJ-KXXVROSKSA-N

> <FORMULA>
C6H17O21P5

> <MOLECULAR_WEIGHT>
580.0554

> <EXACT_MASS>
579.895040166

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.4765181248954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-4.399839808666667

> <ALOGPS_LOGS>
-1.64

> <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>
354.0299999999999

> <JCHEM_REFRACTIVITY>
90.13949999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003529
     RDKit          3D
myo-Inositol 1,3,4,5,6-pentakisphosphate
 49 49  0  0  0  0  0  0  0  0999 V2000
   -4.1732    0.8681   -0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.8943   -0.3999 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6075    2.8397    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    2.9095   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.2299   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    0.2516   -0.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0596    0.7674   -1.5776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2000    1.9086   -2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.1652   -0.4645 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4217    1.9995    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    3.4980    0.5504 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1917    3.4285    1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    4.7640    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    3.7938   -0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.1473    0.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0034   -0.8659   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -1.1920   -0.7754 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2158   -0.7232    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -2.8703   -0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.4761   -2.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.9389    0.7147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1084   -0.4202    1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -1.4937    3.2053 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7464   -2.7798    2.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -1.9792    3.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.8926    4.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -1.0366   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5612   -2.0101   -1.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -3.2983   -1.0921 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8673   -4.5969   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -3.2275   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -3.3436    0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    3.2291    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    2.3828   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.0767   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.0328   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    1.7676   -3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.7110   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    4.6916    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    4.3887   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    0.0651    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -3.1409   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.2212   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.9710    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -2.7321    4.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -1.6313    5.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -1.3181    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994   -3.9657   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -2.7678    0.2185 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 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
  3 33  1  0
  4 34  1  0
  6 35  1  6
  7 36  1  6
  8 37  1  0
  9 38  1  6
 13 39  1  0
 14 40  1  0
 15 41  1  1
 19 42  1  0
 20 43  1  0
 21 44  1  1
 25 45  1  0
 26 46  1  0
 27 47  1  1
 31 48  1  0
 32 49  1  0
M  END

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       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+0
HETATM    9  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
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+0
HETATM   12  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
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+0
HETATM   15  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O+0
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+0
HETATM   18  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
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+0
HETATM   21  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O+0
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    HMDB0003529
HETATM    1  O1  UNL     1      -4.173   0.868  -0.640  1.00  0.00           O  
HETATM    2  P1  UNL     1      -3.108   1.894  -0.400  1.00  0.00           P  
HETATM    3  O2  UNL     1      -3.607   2.840   0.924  1.00  0.00           O  
HETATM    4  O3  UNL     1      -3.046   2.909  -1.742  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.618   1.230  -0.016  1.00  0.00           O  
HETATM    6  C1  UNL     1      -1.199   0.252  -0.886  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.060   0.767  -1.578  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.200   1.909  -2.322  1.00  0.00           O  
HETATM    9  C3  UNL     1       1.005   1.165  -0.464  1.00  0.00           C  
HETATM   10  O6  UNL     1       0.422   2.000   0.463  1.00  0.00           O  
HETATM   11  P2  UNL     1       1.223   3.498   0.550  1.00  0.00           P  
HETATM   12  O7  UNL     1       2.192   3.428   1.731  1.00  0.00           O  
HETATM   13  O8  UNL     1       0.131   4.764   0.806  1.00  0.00           O  
HETATM   14  O9  UNL     1       2.110   3.794  -0.861  1.00  0.00           O  
HETATM   15  C4  UNL     1       1.485  -0.147   0.156  1.00  0.00           C  
HETATM   16  O10 UNL     1       2.003  -0.866  -0.922  1.00  0.00           O  
HETATM   17  P3  UNL     1       3.637  -1.192  -0.775  1.00  0.00           P  
HETATM   18  O11 UNL     1       4.216  -0.723   0.530  1.00  0.00           O  
HETATM   19  O12 UNL     1       3.847  -2.870  -0.912  1.00  0.00           O  
HETATM   20  O13 UNL     1       4.509  -0.476  -2.035  1.00  0.00           O  
HETATM   21  C5  UNL     1       0.335  -0.939   0.715  1.00  0.00           C  
HETATM   22  O14 UNL     1      -0.108  -0.420   1.947  1.00  0.00           O  
HETATM   23  P4  UNL     1       0.037  -1.494   3.205  1.00  0.00           P  
HETATM   24  O15 UNL     1       0.746  -2.780   2.774  1.00  0.00           O  
HETATM   25  O16 UNL     1      -1.512  -1.979   3.721  1.00  0.00           O  
HETATM   26  O17 UNL     1       0.842  -0.893   4.537  1.00  0.00           O  
HETATM   27  C6  UNL     1      -0.847  -1.037  -0.182  1.00  0.00           C  
HETATM   28  O18 UNL     1      -0.561  -2.010  -1.141  1.00  0.00           O  
HETATM   29  P5  UNL     1      -1.636  -3.298  -1.092  1.00  0.00           P  
HETATM   30  O19 UNL     1      -0.867  -4.597  -1.193  1.00  0.00           O  
HETATM   31  O20 UNL     1      -2.671  -3.227  -2.435  1.00  0.00           O  
HETATM   32  O21 UNL     1      -2.526  -3.344   0.344  1.00  0.00           O  
HETATM   33  H1  UNL     1      -4.491   3.229   0.659  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.971   2.383  -2.585  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.933   0.077  -1.698  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.530  -0.033  -2.164  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.104   1.768  -3.287  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.860   1.711  -0.911  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.156   4.692   1.763  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.863   4.389  -0.593  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.256   0.065   0.895  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.042  -3.141  -1.857  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.129   0.221  -1.712  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.673  -1.971   0.949  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.413  -2.732   4.376  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.957  -1.631   5.183  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.738  -1.318   0.424  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.299  -3.966  -2.465  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.323  -2.768   0.218  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   33
CONECT    4   34
CONECT    5    6
CONECT    6    7   27   35
CONECT    7    8    9   36
CONECT    8   37
CONECT    9   10   15   38
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   39
CONECT   14   40
CONECT   15   16   21   41
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   42
CONECT   20   43
CONECT   21   22   27   44
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   45
CONECT   26   46
CONECT   27   28   47
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   48
CONECT   32   49
END

HMDB0003529
     RDKit          3D
myo-Inositol 1,3,4,5,6-pentakisphosphate
 49 49  0  0  0  0  0  0  0  0999 V2000
   -4.1732    0.8681   -0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.8943   -0.3999 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6075    2.8397    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    2.9095   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.2299   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    0.2516   -0.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0596    0.7674   -1.5776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2000    1.9086   -2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.1652   -0.4645 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4217    1.9995    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    3.4980    0.5504 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1917    3.4285    1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    4.7640    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    3.7938   -0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.1473    0.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0034   -0.8659   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -1.1920   -0.7754 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2158   -0.7232    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -2.8703   -0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.4761   -2.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.9389    0.7147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1084   -0.4202    1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -1.4937    3.2053 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7464   -2.7798    2.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -1.9792    3.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.8926    4.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -1.0366   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5612   -2.0101   -1.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -3.2983   -1.0921 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8673   -4.5969   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -3.2275   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -3.3436    0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    3.2291    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    2.3828   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.0767   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.0328   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    1.7676   -3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.7110   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    4.6916    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    4.3887   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    0.0651    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -3.1409   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.2212   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.9710    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -2.7321    4.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -1.6313    5.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -1.3181    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994   -3.9657   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -2.7678    0.2185 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 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
  3 33  1  0
  4 34  1  0
  6 35  1  6
  7 36  1  6
  8 37  1  0
  9 38  1  6
 13 39  1  0
 14 40  1  0
 15 41  1  1
 19 42  1  0
 20 43  1  0
 21 44  1  1
 25 45  1  0
 26 46  1  0
 27 47  1  1
 31 48  1  0
 32 49  1  0
M  END

Synonyms

Value	Source
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate	ChEBI
D-myo-Inositol 1,3,4,5,6-pentakisphosphate	ChEBI
1D-myo-Inositol 1,3,4,5,6-pentakisphosphoric acid	Generator
Inositol 1,3,4,5,6-pentakisphosphoric acid	Generator
D-myo-Inositol 1,3,4,5,6-pentakisphosphoric acid	Generator
Inositol 1,3,4,5,6-pentaphosphate	HMDB
Inositol pentaphosphate	HMDB
myo-Inositol 1,3,4,5,6-pentakis(phosphate)	HMDB
myo-Inositol 1,3,4,5,6-pentaphosphate	HMDB
myo-Inositol pentakisphosphate	HMDB
I(1,3,4,5,6)P5	HMDB
Inositol 1,3,4,5,6-pentakisphosphate	HMDB
Ins(1,3,4,5,6)P5	HMDB
myo-inositol 1,3,4,5,6-pentakisphosphate	HMDB

Molecular Formula

C₆H₁₇O₂₁P₅

Average Mass

580.0554

Monoisotopic Mass

579.895040166

IUPAC Name

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

Traditional Name

[(1R,2S,3r,4R,5S,6r)-3-hydroxy-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

20298-95-7

SMILES

[H][C@@]1(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)/t1-,2+,3-,4-,5+,6+

InChI Key

CTPQAXVNYGZUAJ-KXXVROSKSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

myo-inositol pentakisphosphate (CHEBI:16322 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	13.4 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	-4.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.19	ChemAxon
Physiological Charge	-10	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	354.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	90.14 m³·mol⁻¹	ChemAxon
Polarizability	38.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-9022820000-0b347c8feac8081572f2	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0udj-8421291000-e7a6038279ed0bab458b	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("myo-Inositol 1,3,4,5,6-pentakisphosphate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-0udi-1000900000-189387da7b3691739738	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-001i-0009000000-d8e4bd96982581664cb8	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-06si-0976000000-4348a6ca785e225be82b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-0udi-0000900000-73573d716178b0ffb8dd	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-0udi-0109000000-21271275bbff7f497e41	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-08gi-0977000000-4950d48887941a016c30	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-004i-9000000000-46d4cee1b5ac630ba9b8	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-052r-0900000000-4df79b7aad7183429c3e	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-0a4i-0941000000-ebf11ba55edea9d0d03c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-0udi-0109000000-4701557ed0d5f78bceee	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-0a4i-0970000000-64206d567dce176ff875	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-001i-0009200000-ddb1fa1c37d0ac5a6c75	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 40V, negative	splash10-06ri-0977000000-778f76090718afa48252	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 23V, negative	splash10-004i-0000090000-09b887f4588457992521	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 26V, negative	splash10-004i-0000290000-99907810b58601057eb2	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 30V, negative	splash10-0059-0000890000-1db30e238cc14e69ef7c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 32V, negative	splash10-003r-0000940000-cdf319ca2ef7756b6fa2	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 39V, negative	splash10-001i-0102900000-2a426dc0f4578da92fc2	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 49V, negative	splash10-0kcr-0816900000-c79cbf49bffaaf498cbe	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2000590000-a78e46f1069068bb0c1a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-1000390000-aeca364d94e2aaa6c4d6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2019200000-69fb19c69da99cd9f2d2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4000190000-e7d2cc4d7c8bcd94a4e4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000220000-c245a52aad69af0e69ae	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-2809ce202dff18cc242c	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Nucleus

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192877	Inositol polyphosphate multikinase	Enzyme	Q8NFU5	Homo sapiens
MMDBp0194072	Sedoheptulokinase	Enzyme	Q9UHJ6	Homo sapiens
MMDBp0194175	Inositol-tetrakisphosphate 1-kinase	Unknown	Q13572	Homo sapiens
MMDBp0196064	Inositol-pentakisphosphate 2-kinase	Enzyme	Q9H8X2	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001655	Inositol 1,3,4,5,6-pentakisphosphate	Myo-inositol hexakisphosphate	Not Available	VMH	2906139
MMDBr0001657	1D-Myo-Inositol 1,3,4,5-tetrakisphosphate	Inositol 1,3,4,5,6-pentakisphosphate	inositol polyphosphate multikinase	VMH	12027805 12223481 2906139
MMDBr0001659	1D-Myo-inositol 1,3,4,6-tetrakisphosphate	Inositol 1,3,4,5,6-pentakisphosphate	inositol polyphosphate multikinase	VMH	12027805 12223481 2906139
MMDBr0001665	1D-Myo-inositol 1,4,5,6-tetrakisphosphate	Inositol 1,3,4,5,6-pentakisphosphate	inositol polyphosphate multikinase	VMH	12027805 12223481 2906139
MMDBr0001675	D-Myo-inositol 3,4,5,6-tetrakisphosphate	Inositol 1,3,4,5,6-pentakisphosphate	Not Available	VMH	2906139
MMDBr0001960	Myo-inositol hexakisphosphate	Inositol 1,3,4,5,6-pentakisphosphate	inositol hexakisphosphate kinase 1	VMH	11502751
MMDBr0001961	Myo-inositol hexakisphosphate	Inositol 1,3,4,5,6-pentakisphosphate	inositol hexakisphosphate kinase 1	VMH	11502751
MMDBr0010382	1D-Myo-inositol 1,3,4,6-tetrakisphosphate	Inositol 1,3,4,5,6-pentakisphosphate	inositol polyphosphate multikinase	VMH; KEGG	30371894
MMDBr0010385	1D-Myo-inositol 1,4,5,6-tetrakisphosphate	Inositol 1,3,4,5,6-pentakisphosphate	inositol polyphosphate multikinase	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003529

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023187

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

16322

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Barker CJ, Wright J, Hughes PJ, Kirk CJ, Michell RH: Complex changes in cellular inositol phosphate complement accompany transit through the cell cycle. Biochem J. 2004 Jun 1;380(Pt 2):465-73. doi: 10.1042/BJ20031872. [PubMed:14992690 ]
Riley AM, Trusselle M, Kuad P, Borkovec M, Cho J, Choi JH, Qian X, Shears SB, Spiess B, Potter BV: scyllo-inositol pentakisphosphate as an analogue of myo-inositol 1,3,4,5,6-pentakisphosphate: chemical synthesis, physicochemistry and biological applications. Chembiochem. 2006 Jul;7(7):1114-22. doi: 10.1002/cbic.200600037. [PubMed:16755629 ]

Showing metabocard for Inositol 1,3,4,5,6-pentakisphosphate (MMDBc0033185)

MOL for #<Metabolite:0x00007fed16427d08>

3D MOL for #<Metabolite:0x00007fed16427d08>

3D SDF for #<Metabolite:0x00007fed16427d08>

3D-SDF for #<Metabolite:0x00007fed16427d08>

PDB for #<Metabolite:0x00007fed16427d08>

3D PDB for #<Metabolite:0x00007fed16427d08>

SMILES for #<Metabolite:0x00007fed16427d08>

INCHI for #<Metabolite:0x00007fed16427d08>

Structure for #<Metabolite:0x00007fed16427d08>

3D Structure for #<Metabolite:0x00007fed16427d08>