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Showing metabocard for 2-Nor-2-formylpyridoxal-5'-phosphate (HMDB0245273)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:21:40 UTC
Update Date2021-09-26 22:53:38 UTC
HMDB IDHMDB0245273
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Nor-2-formylpyridoxal-5'-phosphate
Description[(4,6-diformyl-5-hydroxypyridin-3-yl)methoxy]phosphonic acid belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group. Based on a literature review very few articles have been published on [(4,6-diformyl-5-hydroxypyridin-3-yl)methoxy]phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-nor-2-formylpyridoxal-5'-phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Nor-2-formylpyridoxal-5'-phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)


  Mrv1652309112100212D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

HMDB0245273
     RDKit          3D
2-Nor-2-formylpyridoxal-5'-phosphate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -5.1631    0.5578   -0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    1.0257    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    0.7581    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.2482    1.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    1.0133    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.2348    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.0679    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    0.4965    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    0.0305    0.9191 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8071   -0.2891   -0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.2981    1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -1.2988    1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.3011   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -1.1272   -1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -1.6741   -2.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217   -0.0520   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -0.5259   -1.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345    1.6374    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    1.4340    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    0.3148   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -1.1835    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.9960    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -2.1094    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.3179   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -1.0982   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  2  0
 16 17  1  0
 16  3  1  0
  2 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 17 25  1  0
M  END
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3D SDF for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)


  Mrv1652309112100212D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245273

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8NO7P/c10-2-6-5(4-16-17(13,14)15)1-9-7(3-11)8(6)12/h1-3,12H,4H2,(H2,13,14,15)

> <INCHI_KEY>
CRZDHHVBLGDCIO-UHFFFAOYSA-N

> <FORMULA>
C8H8NO7P

> <MOLECULAR_WEIGHT>
261.126

> <EXACT_MASS>
261.0038386

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.964291808260867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4,6-diformyl-5-hydroxypyridin-3-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.07931159402385367

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.325409613479256

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.402133668172345

> <JCHEM_PKA_STRONGEST_BASIC>
2.286619277278959

> <JCHEM_POLAR_SURFACE_AREA>
134.02

> <JCHEM_REFRACTIVITY>
56.3536

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,6-diformyl-5-hydroxypyridin-3-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

HMDB0245273
     RDKit          3D
2-Nor-2-formylpyridoxal-5'-phosphate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -5.1631    0.5578   -0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    1.0257    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    0.7581    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.2482    1.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    1.0133    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.2348    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.0679    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    0.4965    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    0.0305    0.9191 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8071   -0.2891   -0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.2981    1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -1.2988    1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.3011   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -1.1272   -1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -1.6741   -2.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217   -0.0520   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -0.5259   -1.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345    1.6374    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    1.4340    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    0.3148   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -1.1835    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.9960    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -2.1094    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.3179   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -1.0982   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  2  0
 16 17  1  0
 16  3  1  0
  2 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 17 25  1  0
M  END
Download

PDB for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   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   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -0.000  -4.620   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    3   11                                                       
CONECT   11   10                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

COMPND    HMDB0245273
HETATM    1  O1  UNL     1      -5.163   0.558  -0.685  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.398   1.026   0.194  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.976   0.758   0.196  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.171   1.248   1.118  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.841   1.013   1.141  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.239   0.235   0.187  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.189  -0.068   0.139  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.928   0.496   1.150  1.00  0.00           O  
HETATM    9  P1  UNL     1       3.545   0.031   0.919  1.00  0.00           P  
HETATM   10  O3  UNL     1       3.807  -0.289  -0.541  1.00  0.00           O  
HETATM   11  O4  UNL     1       4.604   1.298   1.335  1.00  0.00           O  
HETATM   12  O5  UNL     1       3.962  -1.299   1.840  1.00  0.00           O  
HETATM   13  C6  UNL     1      -1.068  -0.301  -0.807  1.00  0.00           C  
HETATM   14  C7  UNL     1      -0.453  -1.127  -1.826  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.039  -1.674  -2.770  1.00  0.00           O  
HETATM   16  C8  UNL     1      -2.422  -0.052  -0.817  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.321  -0.526  -1.741  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.835   1.637   0.954  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.225   1.434   1.912  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.607   0.315  -0.835  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.304  -1.183   0.194  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.506   0.996   1.016  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.155  -2.109   1.336  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.638  -1.318  -1.805  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.096  -1.098  -2.501  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4    4   16
CONECT    4    5
CONECT    5    6    6   19
CONECT    6    7   13
CONECT    7    8   20   21
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   22
CONECT   12   23
CONECT   13   14   16   16
CONECT   14   15   15   24
CONECT   16   17
CONECT   17   25
END
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SMILES for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

OC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O
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INCHI for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

InChI=1S/C8H8NO7P/c10-2-6-5(4-16-17(13,14)15)1-9-7(3-11)8(6)12/h1-3,12H,4H2,(H2,13,14,15)
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Synonyms
ValueSource
[(4,6-Diformyl-5-hydroxypyridin-3-yl)methoxy]phosphonateGenerator
2-Nor-2-formylpyridoxal-5'-phosphoric acidGenerator
NFPLPMeSH
Chemical FormulaC8H8NO7P
Average Molecular Weight261.126
Monoisotopic Molecular Weight261.0038386
IUPAC Name[(4,6-diformyl-5-hydroxypyridin-3-yl)methoxy]phosphonic acid
Traditional Name(4,6-diformyl-5-hydroxypyridin-3-yl)methoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
OC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O
InChI Identifier
InChI=1S/C8H8NO7P/c10-2-6-5(4-16-17(13,14)15)1-9-7(3-11)8(6)12/h1-3,12H,4H2,(H2,13,14,15)
InChI KeyCRZDHHVBLGDCIO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridine carboxaldehydes
Direct ParentPyridine carboxaldehydes
Alternative Parents
Substituents
  • 2-pyridine carboxaldehyde
  • 4-pyridine carboxaldehyde
  • Hydroxypyridine
  • Aryl-aldehyde
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Heteroaromatic compound
  • Vinylogous acid
  • Azacycle
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.13ALOGPS
logP0.079ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.4ChemAxon
pKa (Strongest Basic)2.29ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area134.02 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.35 m³·mol⁻¹ChemAxon
Polarizability20.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+149.54430932474
DeepCCS[M-H]-147.16430932474
DeepCCS[M-2H]-181.09130932474
DeepCCS[M+Na]+155.57830932474
AllCCS[M+H]+154.732859911
AllCCS[M+H-H2O]+151.132859911
AllCCS[M+NH4]+158.132859911
AllCCS[M+Na]+159.132859911
AllCCS[M-H]-148.932859911
AllCCS[M+Na-2H]-149.032859911
AllCCS[M+HCOO]-149.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Nor-2-formylpyridoxal-5'-phosphateOC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O3075.0Standard polar33892256
2-Nor-2-formylpyridoxal-5'-phosphateOC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O1911.8Standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphateOC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O2358.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #1C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C)=C1C=O2390.3Semi standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #1C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C)=C1C=O2289.2Standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #1C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C)=C1C=O3188.2Standard polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #2C[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C2339.5Semi standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #2C[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C2288.1Standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #2C[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C3120.4Standard polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TMS,isomer #1C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1C=O2402.9Semi standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TMS,isomer #1C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1C=O2380.1Standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TMS,isomer #1C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1C=O2772.0Standard polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1C=O2795.0Semi standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1C=O2733.7Standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1C=O3326.6Standard polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C(C)(C)C2770.8Semi standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C(C)(C)C2710.5Standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C(C)(C)C3289.0Standard polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1C=O3003.7Semi standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1C=O2954.9Standard non polar33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1C=O3034.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9770000000-23f0e9a68f72e24e2abd2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 10V, Positive-QTOFsplash10-03di-0590000000-559479ec90c4013a38b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 20V, Positive-QTOFsplash10-03dr-0900000000-bef35672cafc26b224d52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 40V, Positive-QTOFsplash10-01pt-4900000000-ea099b275349ec4f69f92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 10V, Negative-QTOFsplash10-005a-9060000000-2ec92d57934b2253b7a22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 20V, Negative-QTOFsplash10-004i-9000000000-2dd173dfe9a30642b89d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-962cd48ee45a1c95e4462021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4954302
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]