Np mrd loader

Showing NP-Card for Calcium phytate (NP0338441)

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Record Information
Version2.0
Created at2024-09-11 15:29:48 UTC
Updated at2024-09-11 15:29:48 UTC
NP-MRD IDNP0338441
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium phytate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338441 (Calcium phytate)


  Mrv0541 02241221002D          

 42 36  0  0  1  0            999 V2000
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  5  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
    0.7145   -0.4125    0.0000 C   0  0  1  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
    0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  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    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  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    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  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
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    2.3805    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.7285    1.0755    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.9828   -1.9503    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.5631    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.8929    0.7027    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.7782    2.6673    0.0000 Ca  0  2  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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  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
  7 13  1  0  0  0  0
 13 14  1  1  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
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 25 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  CHG  8   1  -1   3  -1  10  -1  11  -1  16  -1  17  -1  22  -1  23  -1
M  CHG  8  28  -1  29  -1  34  -1  35  -1  37   2  38   2  39   2  40   2
M  CHG  2  41   2  42   2
M  END
Download

3D MOL for NP0338441 (Calcium phytate)

Download
3D SDF for NP0338441 (Calcium phytate)

  Mrv0541 02241221002D          

 42 36  0  0  1  0            999 V2000
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  5  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
    0.7145   -0.4125    0.0000 C   0  0  1  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
    0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  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    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  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    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  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
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    2.3805    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.7285    1.0755    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.9828   -1.9503    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.5631    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.8929    0.7027    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.7782    2.6673    0.0000 Ca  0  2  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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  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
  7 13  1  0  0  0  0
 13 14  1  1  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
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 25 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  CHG  8   1  -1   3  -1  10  -1  11  -1  16  -1  17  -1  22  -1  23  -1
M  CHG  8  28  -1  29  -1  34  -1  35  -1  37   2  38   2  39   2  40   2
M  CHG  2  41   2  42   2
M  END
> <DATABASE_ID>
NP0338441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])(=O)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/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12/t1-,2-,3-,4+,5-,6-;;;;;;

> <INCHI_KEY>
WPEXVRDUEAJUGY-BQYPOXACSA-B

> <FORMULA>
C6H6Ca6O24P6

> <MOLECULAR_WEIGHT>
888.408

> <EXACT_MASS>
887.543017122

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
39.62363380975075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacalcium (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
-4.52340584

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-12

> <JCHEM_PKA>
0.5855923317656591

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1432375060866935

> <JCHEM_POLAR_SURFACE_AREA>
434.52

> <JCHEM_REFRACTIVITY>
87.55199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacalcium (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338441 (Calcium phytate)
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PDB for NP0338441 (Calcium phytate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O-1
HETATM    2  P   UNK     0       5.335   1.540   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       6.105   2.874   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       4.565   0.206   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       4.001  -2.310   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       2.461  -2.310   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0       0.000  -3.080   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       2.667   4.620   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   37 Ca   UNK     0       4.577   4.444   0.000  0.00  0.00          Ca+2
HETATM   38 Ca   UNK     0       6.960   2.008   0.000  0.00  0.00          Ca+2
HETATM   39 Ca   UNK     0       5.568  -3.641   0.000  0.00  0.00          Ca+2
HETATM   40 Ca   UNK     0      -2.356  -2.918   0.000  0.00  0.00          Ca+2
HETATM   41 Ca   UNK     0      -3.533   1.312   0.000  0.00  0.00          Ca+2
HETATM   42 Ca   UNK     0      -3.319   4.979   0.000  0.00  0.00          Ca+2
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   31                                                  
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   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   19   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   25    6   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   72    0
END

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3D PDB for NP0338441 (Calcium phytate)
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SMILES for NP0338441 (Calcium phytate)
[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])(=O)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
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INCHI for NP0338441 (Calcium phytate)
InChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12/t1-,2-,3-,4+,5-,6-;;;;;;
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Synonyms
ValueSource
Calcium phytic acidGenerator
Chemical FormulaC6H6Ca6O24P6
Average Mass888.4080 Da
Monoisotopic Mass887.54302 Da
IUPAC Namehexacalcium (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate
Traditional Namehexacalcium (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate
CAS Registry NumberNot Available
SMILES
[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])(=O)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/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12/t1-,2-,3-,4+,5-,6-;;;;;;
InChI KeyWPEXVRDUEAJUGY-BQYPOXACSA-B
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
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Organic calcium salt
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP3.33ALOGPS
logP-4.5ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)0.14ChemAxon
Physiological Charge-12ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area434.52 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity87.55 m³·mol⁻¹ChemAxon
Polarizability39.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009061  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available