Hmdb loader

Showing metabocard for myo-Inositol 1,3,4,5,6-pentakisphosphate (HMDB0003529)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-12 23:08:41 UTC
Update Date2021-09-16 15:27:27 UTC
HMDB IDHMDB0003529
Secondary Accession Numbers
  • HMDB0006232
  • HMDB03529
  • HMDB06232
Metabolite Identification
Common Namemyo-Inositol 1,3,4,5,6-pentakisphosphate
Descriptionmyo-Inositol 1,3,4,5,6-pentakisphosphate, also known as Ins(1,3,4,5,6)P5 or inositol pentaphosphate, is an inositol polyphosphate of emerging significance in cellular signalling. Both Ins(1,3,4,5,6)P5 and its C-2 epimer scyllo-inositol pentakisphosphate (scyllo-InsP(5)) were synthesized from the same myo-inositol-based precursor (PMID: 16755629 ). InsP6, Ins(1,3,4,5,6)P5, and their close metabolic relatives are amongst the more abundant intracellular inositol polyphosphates. They are involved in chromatin organization, DNA maintenance, gene transcription, nuclear mRNA transport, membrane trafficking, and control of cell proliferation (PMID: 14992690 ).
Structure
Data?1589560988
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003529 (myo-Inositol 1,3,4,5,6-pentakisphosphate)


  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
Download

3D MOL for HMDB0003529 (myo-Inositol 1,3,4,5,6-pentakisphosphate)

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
Download

3D SDF for HMDB0003529 (myo-Inositol 1,3,4,5,6-pentakisphosphate)


  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>
HMDB0003529

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0003529 (myo-Inositol 1,3,4,5,6-pentakisphosphate)

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
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PDB for HMDB0003529 (myo-Inositol 1,3,4,5,6-pentakisphosphate)

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
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3D PDB for HMDB0003529 (myo-Inositol 1,3,4,5,6-pentakisphosphate)

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
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SMILES for HMDB0003529 (myo-Inositol 1,3,4,5,6-pentakisphosphate)

[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
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INCHI for HMDB0003529 (myo-Inositol 1,3,4,5,6-pentakisphosphate)

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+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1D-myo-Inositol 1,3,4,5,6-pentakisphosphateChEBI
D-myo-Inositol 1,3,4,5,6-pentakisphosphateChEBI
1D-myo-Inositol 1,3,4,5,6-pentakisphosphoric acidGenerator
Inositol 1,3,4,5,6-pentakisphosphoric acidGenerator
D-myo-Inositol 1,3,4,5,6-pentakisphosphoric acidGenerator
Inositol 1,3,4,5,6-pentaphosphateHMDB
Inositol pentaphosphateHMDB
myo-Inositol 1,3,4,5,6-pentakis(phosphate)HMDB
myo-Inositol 1,3,4,5,6-pentaphosphateHMDB
myo-Inositol pentakisphosphateHMDB
I(1,3,4,5,6)P5HMDB
Inositol 1,3,4,5,6-pentakisphosphateHMDB
Ins(1,3,4,5,6)P5HMDB
myo-inositol 1,3,4,5,6-pentakisphosphateHMDB
Chemical FormulaC6H17O21P5
Average Molecular Weight580.0554
Monoisotopic Molecular Weight579.895040166
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 Number20298-95-7
SMILES
O[C@@H]1[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@@H]1OP(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 KeyCTPQAXVNYGZUAJ-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol phosphates
Alternative Parents
Substituents
  • Inositol phosphate
  • Monoalkyl phosphate
  • Cyclohexanol
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource