Showing NP-Card for Pyridoxal 5'-phosphate (NP0001366)

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Record Information
Version2.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-08-19 23:59:04 UTC
NP-MRD IDNP0001366
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyridoxal 5'-phosphate
DescriptionPyridoxal phosphate, also known as PLP, pyridoxal 5'-phosphate or P5P, is the active form of vitamin B6. It is a coenzyme in a variety of enzymatic reactions. Pyridoxal 5'-phosphate belongs to the class of organic compounds known as pyridoxals and derivatives. Pyridoxals and derivatives are compounds containing a pyridoxal moiety, which consists of a pyridine ring substituted at positions 2,3,4, and 5 by a methyl group, a hydroxyl group, a carbaldehyde group, and a hydroxymethyl group, respectively. Pyridoxal 5'-phosphate is a drug which is used for nutritional supplementation and for treating dietary shortage or imbalance. Pyridoxal 5'-phosphate exists in all living species, ranging from bacteria to humans. In humans, pyridoxal 5'-phosphate is involved in glycine and serine metabolism. Outside of the human body, pyridoxal 5'-phosphate is found, on average, in the highest concentration within cow milk. Pyridoxal 5'-phosphate has also been detected, but not quantified in several different foods, such as soursops, italian sweet red peppers, muscadine grapes, european plums, and blackcurrants. Pyridoxal 5'-phosphate, with regard to humans, has been found to be associated with several diseases such as epilepsy, early-onset, vitamin B6-dependent, odontohypophosphatasia, pyridoxamine 5-prime-phosphate oxidase deficiency, and hypophosphatasia. Pyridoxal 5'-phosphate has also been linked to the inborn metabolic disorder celiac disease.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001366 (Pyridoxal 5'-phosphate)

114
  Mrv1652309042000232D          

 16 16  0  0  0  0            999 V2000
    6.3799    0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6 16  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
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3D MOL for NP0001366 (Pyridoxal 5'-phosphate)

HMDB0001491
     RDKit          3D
Pyridoxal 5'-phosphate
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.9055   -1.4958   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.9543   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -1.8026   -0.0947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310   -1.3326    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    0.0136   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.4943    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -0.6082    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.2349    0.3513 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2174    0.0858    1.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -1.6051   -0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    1.0598   -0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    0.8866   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    2.3031   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    3.1138   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    0.3920   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    1.2748   -0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998   -1.4272   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -2.5719   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -0.9283    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.0062    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    1.1473   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    1.1171    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -2.4237    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    1.8698   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    2.7082   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.9244   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 16 26  1  0
M  END
Download

3D SDF for NP0001366 (Pyridoxal 5'-phosphate)

114
  Mrv1652309042000232D          

 16 16  0  0  0  0            999 V2000
    6.3799    0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6 16  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

> <FORMULA>
C8H10NO6P

> <MOLECULAR_WEIGHT>
247.1419

> <EXACT_MASS>
247.024573569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.898887181263255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.0856087036128135

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.691277029499376

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.680298610655746

> <JCHEM_PKA_STRONGEST_BASIC>
4.109012435085948

> <JCHEM_POLAR_SURFACE_AREA>
116.95

> <JCHEM_REFRACTIVITY>
54.746300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxal phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0001366 (Pyridoxal 5'-phosphate)

HMDB0001491
     RDKit          3D
Pyridoxal 5'-phosphate
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.9055   -1.4958   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.9543   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -1.8026   -0.0947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310   -1.3326    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    0.0136   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.4943    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -0.6082    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.2349    0.3513 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2174    0.0858    1.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -1.6051   -0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    1.0598   -0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    0.8866   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    2.3031   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    3.1138   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    0.3920   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    1.2748   -0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998   -1.4272   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -2.5719   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -0.9283    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.0062    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    1.1473   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    1.1171    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -2.4237    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    1.8698   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    2.7082   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.9244   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 16 26  1  0
M  END
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PDB for NP0001366 (Pyridoxal 5'-phosphate)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 114                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  P   UNK     0      11.909   0.385   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      10.576  -0.385   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.907   0.385   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.679  -0.949   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      13.243   1.155   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.241   2.695   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.139   1.719   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.574  -2.695   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.908  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.242   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.241  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.241  -1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.908  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.907  -2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.574   1.925   0.000  0.00  0.00           C+0
CONECT    1    2    4    5    7                                             
CONECT    2    1   11                                                       
CONECT    3   12                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6   16                                                            
CONECT    7    1                                                            
CONECT    8   13   14                                                       
CONECT    9   10   11   14                                                  
CONECT   10    9   12   16                                                  
CONECT   11    2    9                                                       
CONECT   12    3   10   13                                                  
CONECT   13    8   12   15                                                  
CONECT   14    8    9                                                       
CONECT   15   13                                                            
CONECT   16    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for NP0001366 (Pyridoxal 5'-phosphate)

COMPND    HMDB0001491
HETATM    1  C1  UNL     1      -3.905  -1.496  -0.335  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.504  -0.954  -0.225  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.485  -1.803  -0.095  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.231  -1.333   0.004  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.077   0.014  -0.021  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.486   0.494   0.092  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.302  -0.608   0.214  1.00  0.00           O  
HETATM    8  P1  UNL     1       3.924  -0.235   0.351  1.00  0.00           P  
HETATM    9  O2  UNL     1       4.217   0.086   1.809  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.824  -1.605  -0.104  1.00  0.00           O  
HETATM   11  O4  UNL     1       4.386   1.060  -0.624  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.983   0.887  -0.156  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.719   2.303  -0.188  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.699   3.114  -0.313  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.258   0.392  -0.256  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.339   1.275  -0.393  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.200  -1.427  -1.410  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.897  -2.572  -0.072  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.593  -0.928   0.328  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.623  -2.006   0.112  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.762   1.147  -0.760  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.528   1.117   1.020  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.274  -2.424   0.018  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.437   1.870  -0.046  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.259   2.708  -0.113  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.285   0.924  -0.468  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   15
CONECT    3    4
CONECT    4    5    5   20
CONECT    5    6   12
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   23
CONECT   11   24
CONECT   12   13   15   15
CONECT   13   14   14   25
CONECT   15   16
CONECT   16   26
END
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SMILES for NP0001366 (Pyridoxal 5'-phosphate)

CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O
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INCHI for NP0001366 (Pyridoxal 5'-phosphate)

InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
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Synonyms
Chemical FormulaC8H10NO6P
Average Mass247.1419 Da
Monoisotopic Mass247.02457 Da
IUPAC Name[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid
Traditional Namepyridoxal phosphate
CAS Registry Number54-47-7
SMILES
CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O
InChI Identifier
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChI KeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species Where Detected
Species NameSourceReference
Escherichia coliKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridoxals and derivatives. Pyridoxals and derivatives are compounds containing a pyridoxal moiety, which consists of a pyridine ring substituted at positions 2,3,4, and 5 by a methyl group, a hydroxyl group, a carbaldehyde group, and a hydroxymethyl group, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridine carboxaldehydes
Direct ParentPyridoxals and derivatives
Alternative Parents
Substituents
  • Pyridoxal
  • Aryl-aldehyde
  • Monoalkyl phosphate
  • Hydroxypyridine
  • Methylpyridine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Vinylogous acid
  • Heteroaromatic compound
  • Azacycle
  • Organopnictogen compound
  • Aldehyde
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point255 °CNot Available
Boiling Point565.00 to 566.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility28 mg/mLNot Available
LogP-1.921 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
Water Solubility5.7 g/LALOGPS
logP-0.55ALOGPS
logP-2.1ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.68ChemAxon
pKa (Strongest Basic)4.11ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area116.95 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.75 m³·mol⁻¹ChemAxon
Polarizability20.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0001491
DrugBank IDDB00114
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021820
KNApSAcK IDC00007503
Chemspider ID1022
KEGG Compound IDC00018
BioCyc IDPYRIDOXAL_PHOSPHATE
BiGG ID33526
Wikipedia LinkPyridoxal_phosphate
METLIN ID6275
PubChem Compound1051
PDB IDNot Available
ChEBI ID18405
Good Scents IDrw1372101
References
General References