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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:35:38 UTC

Update Date

2021-09-26 22:55:45 UTC

HMDB ID

HMDB0246577

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Pyridoxic acid 5'-phosphate

Description

4-Pyridoxic acid 5'-phosphate, also known as 4-PA-5P, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review a small amount of articles have been published on 4-Pyridoxic acid 5'-phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-pyridoxic acid 5'-phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Pyridoxic acid 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112101352D          

 17 17  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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 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 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  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 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>
HMDB0246577

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO7P/c1-4-7(10)6(8(11)12)5(2-9-4)3-16-17(13,14)15/h2,10H,3H2,1H3,(H,11,12)(H2,13,14,15)

> <INCHI_KEY>
FTQNPJLEFOEFIU-UHFFFAOYSA-N

> <FORMULA>
C8H10NO7P

> <MOLECULAR_WEIGHT>
263.142

> <EXACT_MASS>
263.019488664

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.736496626600275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.6557330286096994

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.5961489309447043

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5927168808111416

> <JCHEM_PKA_STRONGEST_BASIC>
4.0890112988030305

> <JCHEM_POLAR_SURFACE_AREA>
137.18

> <JCHEM_REFRACTIVITY>
55.4185

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -2.310   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                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   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

COMPND    HMDB0246577
HETATM    1  C1  UNL     1      -3.904  -1.320  -1.109  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.523  -0.923  -0.771  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.452  -1.565  -1.243  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.202  -1.195  -0.929  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.047  -0.117  -0.091  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.454   0.254   0.205  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.343  -0.627  -0.429  1.00  0.00           O  
HETATM    8  P1  UNL     1       3.907  -0.088  -0.006  1.00  0.00           P  
HETATM    9  O2  UNL     1       3.986   1.432  -0.171  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.276  -0.476   1.592  1.00  0.00           O  
HETATM   11  O4  UNL     1       5.056  -0.747  -1.043  1.00  0.00           O  
HETATM   12  C6  UNL     1      -1.046   0.563   0.409  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.817   1.683   1.293  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.378   2.018   1.579  1.00  0.00           O  
HETATM   15  O6  UNL     1      -1.847   2.396   1.831  1.00  0.00           O  
HETATM   16  C8  UNL     1      -2.353   0.182   0.085  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.491   0.787   0.527  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.574  -0.445  -1.000  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.004  -1.652  -2.169  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.272  -2.106  -0.397  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.661  -1.729  -1.322  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.692   1.310  -0.075  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.620   0.118   1.281  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.609  -1.401   1.664  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.836  -1.008  -0.507  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.771   3.112   2.527  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.608   1.543   1.107  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   16
CONECT    3    4
CONECT    4    5    5   21
CONECT    5    6   12
CONECT    6    7   22   23
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   24
CONECT   11   25
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   26
CONECT   16   17
CONECT   17   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Pyridoxate 5'-phosphate	Generator
4-Pyridoxic acid 5'-phosphoric acid	Generator
4-PA-5P	MeSH

Chemical Formula

C₈H₁₀NO₇P

Average Molecular Weight

263.142

Monoisotopic Molecular Weight

263.019488664

IUPAC Name

3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridine-4-carboxylic acid

Traditional Name

3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=NC=C(COP(O)(O)=O)C(C(O)=O)=C1O

InChI Identifier

InChI=1S/C8H10NO7P/c1-4-7(10)6(8(11)12)5(2-9-4)3-16-17(13,14)15/h2,10H,3H2,1H3,(H,11,12)(H2,13,14,15)

InChI Key

FTQNPJLEFOEFIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Methylpyridine
Hydroxypyridine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.97	ALOGPS
logP	-1.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	4.09	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	137.18 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.42 m³·mol⁻¹	ChemAxon
Polarizability	21.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	150.173	30932474
DeepCCS	[M-H]-	147.815	30932474
DeepCCS	[M-2H]-	181.651	30932474
DeepCCS	[M+Na]+	157.076	30932474
AllCCS	[M+H]+	156.6	32859911
AllCCS	[M+H-H2O]+	153.2	32859911
AllCCS	[M+NH4]+	159.6	32859911
AllCCS	[M+Na]+	160.5	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.6	32859911
AllCCS	[M+HCOO]-	150.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Pyridoxic acid 5'-phosphate	CC1=NC=C(COP(O)(O)=O)C(C(O)=O)=C1O	3320.1	Standard polar	33892256
4-Pyridoxic acid 5'-phosphate	CC1=NC=C(COP(O)(O)=O)C(C(O)=O)=C1O	1996.6	Standard non polar	33892256
4-Pyridoxic acid 5'-phosphate	CC1=NC=C(COP(O)(O)=O)C(C(O)=O)=C1O	2270.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Pyridoxic acid 5'-phosphate,3TMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2353.4	Semi standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2289.6	Standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2867.9	Standard polar	33892256
4-Pyridoxic acid 5'-phosphate,3TMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O	2334.9	Semi standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O	2281.3	Standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O	2721.6	Standard polar	33892256
4-Pyridoxic acid 5'-phosphate,3TMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O)=C1O[Si](C)(C)C	2332.3	Semi standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O)=C1O[Si](C)(C)C	2352.4	Standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O)=C1O[Si](C)(C)C	2638.5	Standard polar	33892256
4-Pyridoxic acid 5'-phosphate,4TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2398.3	Semi standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,4TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2313.7	Standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,4TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2581.7	Standard polar	33892256
4-Pyridoxic acid 5'-phosphate,3TBDMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2993.7	Semi standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TBDMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2862.8	Standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TBDMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3118.6	Standard polar	33892256
4-Pyridoxic acid 5'-phosphate,3TBDMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O	2989.9	Semi standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TBDMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O	2815.9	Standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TBDMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O	3023.4	Standard polar	33892256
4-Pyridoxic acid 5'-phosphate,3TBDMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1O[Si](C)(C)C(C)(C)C	2989.5	Semi standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TBDMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1O[Si](C)(C)C(C)(C)C	2848.8	Standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,3TBDMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1O[Si](C)(C)C(C)(C)C	2944.7	Standard polar	33892256
4-Pyridoxic acid 5'-phosphate,4TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3228.0	Semi standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,4TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2967.8	Standard non polar	33892256
4-Pyridoxic acid 5'-phosphate,4TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2965.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9540000000-b58edbd6a17e28ab926a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Pyridoxic acid 5'-phosphate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Pyridoxic acid 5'-phosphate 10V, Positive-QTOF	splash10-0002-0090000000-36c913505ee646eb4d5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Pyridoxic acid 5'-phosphate 20V, Positive-QTOF	splash10-00kb-0920000000-6cbf1656227419f71061	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Pyridoxic acid 5'-phosphate 40V, Positive-QTOF	splash10-00di-1900000000-b7870892be6f2c1dcc41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Pyridoxic acid 5'-phosphate 10V, Negative-QTOF	splash10-002b-9030000000-a122e776276edbe0d889	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Pyridoxic acid 5'-phosphate 20V, Negative-QTOF	splash10-004i-9000000000-c47fda1609169ecd31ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Pyridoxic acid 5'-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-9bbc041a48805948beff	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7826884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547950

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 4-Pyridoxic acid 5'-phosphate (HMDB0246577)

MOL for HMDB0246577 (4-Pyridoxic acid 5'-phosphate)

3D MOL for HMDB0246577 (4-Pyridoxic acid 5'-phosphate)

3D SDF for HMDB0246577 (4-Pyridoxic acid 5'-phosphate)

3D-SDF for HMDB0246577 (4-Pyridoxic acid 5'-phosphate)

PDB for HMDB0246577 (4-Pyridoxic acid 5'-phosphate)

3D PDB for HMDB0246577 (4-Pyridoxic acid 5'-phosphate)

SMILES for HMDB0246577 (4-Pyridoxic acid 5'-phosphate)

INCHI for HMDB0246577 (4-Pyridoxic acid 5'-phosphate)

Structure for HMDB0246577 (4-Pyridoxic acid 5'-phosphate)

3D Structure for HMDB0246577 (4-Pyridoxic acid 5'-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra