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Showing NP-Card for 1-Diphosinositol pentakisphosphate (NP0339018)

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Record Information
Version2.0
Created at2024-09-11 19:16:25 UTC
Updated at2024-09-11 19:16:25 UTC
NP-MRD IDNP0339018
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Diphosinositol pentakisphosphate
Description1-Diphosinositol pentakisphosphate, also known as 3-PP-ip5 or 1-(trihydrogen diphosphate), 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. 1-Diphosinositol pentakisphosphate is an extremely strong acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339018 (1-Diphosinositol pentakisphosphate)


  Mrv0541 02251208052D          

 40 40  0  0  1  0            999 V2000
   12.6206  -12.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3351  -12.0290    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0496  -11.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7476  -12.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226  -11.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976  -11.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6851  -12.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0976  -12.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6851  -13.4580    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706  -13.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3996  -13.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2726  -14.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8601  -12.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4476  -12.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226  -12.7434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226  -11.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226  -13.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976  -12.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4476  -11.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6226  -11.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101  -10.6000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9245  -10.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956  -11.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976   -9.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -9.1711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9245   -9.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -8.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226   -8.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8601  -10.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4476   -9.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8601   -9.1711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5745   -9.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456   -8.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2726   -8.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6851  -10.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0976   -9.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226   -9.8856    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226  -10.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226   -9.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7476   -9.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  1  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  6  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 19 20  1  1  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  1  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
Download

3D MOL for NP0339018 (1-Diphosinositol pentakisphosphate)

Download
3D SDF for NP0339018 (1-Diphosinositol pentakisphosphate)

  Mrv0541 02251208052D          

 40 40  0  0  1  0            999 V2000
   12.6206  -12.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3351  -12.0290    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0496  -11.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7476  -12.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226  -11.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976  -11.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6851  -12.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0976  -12.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6851  -13.4580    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706  -13.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3996  -13.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2726  -14.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8601  -12.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4476  -12.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226  -12.7434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226  -11.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226  -13.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976  -12.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4476  -11.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6226  -11.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101  -10.6000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9245  -10.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956  -11.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976   -9.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -9.1711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9245   -9.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -8.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226   -8.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8601  -10.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4476   -9.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8601   -9.1711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5745   -9.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456   -8.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2726   -8.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6851  -10.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0976   -9.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226   -9.8856    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226  -10.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226   -9.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7476   -9.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  1  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  6  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 19 20  1  1  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  1  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339018

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m0/s1

> <INCHI_KEY>
UPHPWXPNZIOZJL-PTQMNWPWSA-N

> <FORMULA>
C6H19O27P7

> <MOLECULAR_WEIGHT>
740.0152

> <EXACT_MASS>
739.827700986

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
47.47997283057903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-4.945204319

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-12

> <JCHEM_PKA>
0.5803373082352428

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1432035931677449

> <JCHEM_POLAR_SURFACE_AREA>
447.0900000000001

> <JCHEM_REFRACTIVITY>
111.88529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339018 (1-Diphosinositol pentakisphosphate)
Download
PDB for NP0339018 (1-Diphosinositol pentakisphosphate)
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  O   UNK     0      23.558 -23.224   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      24.892 -22.454   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      26.226 -21.684   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      25.662 -23.788   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.122 -21.120   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      22.582 -21.120   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.812 -22.454   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      22.582 -23.788   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      21.812 -25.122   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      20.478 -24.352   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.146 -25.892   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      21.042 -26.455   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.272 -22.454   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.502 -23.788   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      17.962 -23.788   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      17.962 -22.248   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      17.962 -25.328   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      16.422 -23.788   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.502 -21.120   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.962 -21.120   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      17.192 -19.787   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      18.526 -19.017   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.858 -20.557   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.422 -18.453   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      17.192 -17.119   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      18.526 -17.889   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.858 -16.349   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.962 -15.786   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.272 -19.787   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.502 -18.453   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      20.272 -17.119   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      21.606 -17.889   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      18.938 -16.349   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.042 -15.786   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.812 -19.787   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.582 -18.453   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      24.122 -18.453   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      24.122 -19.993   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.122 -16.913   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      25.662 -18.453   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    7   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   13   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   19   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35    6   29   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

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3D PDB for NP0339018 (1-Diphosinositol pentakisphosphate)
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SMILES for NP0339018 (1-Diphosinositol pentakisphosphate)
OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
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INCHI for NP0339018 (1-Diphosinositol pentakisphosphate)
InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m0/s1
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Synonyms
ValueSource
(1S,2S,3R,4S,5S,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphateChEBI
3-PP-IP5ChEBI
(1S,2S,3R,4S,5S,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphoric acidGenerator
1-Diphosinositol pentakisphosphoric acidGenerator
1-(Trihydrogen diphosphate)HMDB
D-Myo-inositol, 2,3,4,5,6-pentakis(dihydrogen phosphate)HMDB
Diphospho-myo-inositol pentakisphosphateHMDB
Chemical FormulaC6H19O27P7
Average Mass740.0152 Da
Monoisotopic Mass739.82770 Da
IUPAC Name{[(1S,2S,3R,4S,5R,6R)-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1S,2S,3R,4S,5R,6R)-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
InChI Identifier
InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m0/s1
InChI KeyUPHPWXPNZIOZJL-PTQMNWPWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Organic pyrophosphate
    • 

  • Monoalkyl phosphate
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.35ALOGPS
logP-4.9ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.14ChemAxon
Physiological Charge-12ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area447.09 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity111.89 m³·mol⁻¹ChemAxon
Polarizability47.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012494  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029100  
KNApSAcK IDNot Available
Chemspider ID26332921  
KEGG Compound IDC11174  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID62922  
Good Scents IDNot Available
References
General References