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Showing NP-Card for 1D-myo-inositol (1,2,3,4,6)-pentakisphosphate (NP0334306)

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Record Information
Version2.0
Created at2024-09-09 23:05:13 UTC
Updated at2024-09-09 23:05:13 UTC
NP-MRD IDNP0334306
Secondary Accession NumbersNone
Natural Product Identification
Common Name1D-myo-inositol (1,2,3,4,6)-pentakisphosphate
Description1D-myo-inositol (1,2,3,4,6)-pentakisphosphate is also known as insp5 or inositol pentakisphosphate. 1D-myo-inositol (1,2,3,4,6)-pentakisphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). 1D-myo-inositol (1,2,3,4,6)-pentakisphosphate can be found in a number of food items such as sour cherry, blackcurrant, ginkgo nuts, and triticale, which makes 1d-myo-inositol (1,2,3,4,6)-pentakisphosphate a potential biomarker for the consumption of these food products.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334306 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)


  Mrv2104 05252301372D          

 38 38  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   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
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.4125   -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
    2.1434    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
    2.1434   -0.4125    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579   -0.0000    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
   -0.0000   -1.6500    0.0000 P   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    1.6500    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
    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
  1 33  1  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 34  1  1  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  3 35  1  1  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  4 36  1  6  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5 37  1  6  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6 38  1  0  0  0  0
  6 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 28  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  1  0  0  0  0
 12 29  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  1  0  0  0  0
 15 30  1  0  0  0  0
 16 30  2  0  0  0  0
 17 31  1  0  0  0  0
 18 31  1  0  0  0  0
 19 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 32  1  0  0  0  0
 22 32  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  CHG  8   8  -1   9  -1  11  -1  12  -1  14  -1  15  -1  17  -1  18  -1
M  CHG  2  20  -1  21  -1
M  END
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3D MOL for NP0334306 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

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3D SDF for NP0334306 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)

  Mrv2104 05252301372D          

 38 38  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   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
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.4125   -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
    2.1434    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
    2.1434   -0.4125    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579   -0.0000    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
   -0.0000   -1.6500    0.0000 P   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    1.6500    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
    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
  1 33  1  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 34  1  1  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  3 35  1  1  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  4 36  1  6  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5 37  1  6  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6 38  1  0  0  0  0
  6 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 28  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  1  0  0  0  0
 12 29  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  1  0  0  0  0
 15 30  1  0  0  0  0
 16 30  2  0  0  0  0
 17 31  1  0  0  0  0
 18 31  1  0  0  0  0
 19 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 32  1  0  0  0  0
 22 32  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  CHG  8   8  -1   9  -1  11  -1  12  -1  14  -1  15  -1  17  -1  18  -1
M  CHG  2  20  -1  21  -1
M  END
> <DATABASE_ID>
NP0334306

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
CTPQAXVNYGZUAJ-UYSNGIAKNA-D

> <FORMULA>
C6H7O21P5

> <MOLECULAR_WEIGHT>
569.975

> <EXACT_MASS>
569.822278034

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.71001514673825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-10

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.399839808666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10

> <JCHEM_PKA>
0.6363247192687774

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1881270613850377

> <JCHEM_POLAR_SURFACE_AREA>
382.3300000000001

> <JCHEM_REFRACTIVITY>
78.92250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334306 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)
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PDB for NP0334306 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       2.461   3.850   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       5.541   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0       4.001   3.850   0.000  0.00  0.00           P+0
HETATM   29  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM   30  P   UNK     0       5.335  -0.000   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   32  P   UNK     0      -0.000  -3.080   0.000  0.00  0.00           P+0
HETATM   33  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1   33    2    3    7                                             
CONECT    2    1   34    4   23                                             
CONECT    3    1   35    5   24                                             
CONECT    4    2   36    6   25                                             
CONECT    5    3   37    6   26                                             
CONECT    6    4    5   38   27                                             
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 NP0334306 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)
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SMILES for NP0334306 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)
[H]C1(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)C([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])OP([O-])([O-])=O
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INCHI for NP0334306 (1D-myo-inositol (1,2,3,4,6)-pentakisphosphate)
InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1?,2-,3+,4+,5-,6?
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Synonyms
ValueSource
1D-Myo-inositol (1,2,3,4,6)-pentakisphosphoric acidGenerator
Chemical FormulaC6H7O21P5
Average Mass569.9750 Da
Monoisotopic Mass569.82228 Da
IUPAC Name(1R,3S,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate
Traditional Name(1R,3S,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate
CAS Registry NumberNot Available
SMILES
[H]C1(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)C([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])OP([O-])([O-])=O
InChI Identifier
InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1?,2-,3+,4+,5-,6?
InChI KeyCTPQAXVNYGZUAJ-UYSNGIAKNA-D
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as inositol phosphates. These 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
    • 

  • Cyclohexanol
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Secondary alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic anion
    • 

  • 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
logP-4.4ChemAxon
pKa (Strongest Acidic)0.19ChemAxon
Physiological Charge-10ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area382.33 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity78.92 m³·mol⁻¹ChemAxon
Polarizability35.71 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 IDNot Available
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