Pyridoxine 5'-phosphate (CED0009550)

Record Information

Version

1.0

Creation Date

2016-05-26 05:32:39 UTC

Update Date

2026-05-14 17:31:05 UTC

SynCED ID

CED0009550

Secondary Accession Numbers

CHEM035168

Identification

Common Name

Pyridoxine 5'-phosphate

Class

Small Molecule

Description

Pyridoxine 5'-phosphate is an organic compound with the formula C8H12NO6P and an average molecular weight of 249.16 g/mol. Pyridoxine 5'-phosphate belongs to the pyridoxines, a subclass of pyridines and derivatives within the organic compounds. This compound is identified as being found in or released from three recorded sources: food preservation within food, food processing and cookware; electrically stimulated smoking devices under electrical and electronic equipment; and non electric simulated smoking devices under household cleaning and consumer products. Regarding its biological activity, there are two recorded protein targets for pyridoxine 5'-phosphate, which acts as an inhibitor of pyridoxine 5'-phosphate synthase (pdxJ) and targets ornithine decarboxylase (ODC1).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pyridoxine 5'-(dihydrogen phosphate)	ChEBI
Pyridoxine 5-phosphate	ChEBI
Pyridoxine phosphate	ChEBI
PYRIDOXINE-5'-phosphATE	ChEBI
Pyridoxol 5'-phosphate	ChEBI
Pyridoxol 5-phosphate	ChEBI
Pyridoxyl-5-phosphate	ChEBI
Pyridoxine 5'-(dihydrogen phosphoric acid)	Generator
Pyridoxine 5-phosphoric acid	Generator
Pyridoxine phosphoric acid	Generator
PYRIDOXINE-5'-phosphoric acid	Generator
Pyridoxol 5'-phosphoric acid	Generator
Pyridoxol 5-phosphoric acid	Generator
Pyridoxyl-5-phosphoric acid	Generator
Pyridoxine 5'-phosphoric acid	Generator
5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridylmethyl dihydrogen phosphate	HMDB
5-Hydroxy-6-methyl-3,4-pyridinedimethanol alpha( 3)-(dihydrogen phosphate)	HMDB
Pyridoxine-5P	HMDB
Pyridoxine-p	HMDB
Pyridoxine-phosphate	HMDB
Pyridoxine 5-phosphate hydrochloride	HMDB
5-Phosphopyridoxine	HMDB

Chemical Formula

C₈H₁₂NO₆P

Average Molecular Mass

249.158 g/mol

Monoisotopic Mass

249.040 g/mol

CAS Registry Number

447-05-2

IUPAC Name

{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid

Traditional Name

pyridoxine-5'-phosphate

SMILES

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

InChI Identifier

InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)

InChI Key

WHOMFKWHIQZTHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridoxine-5'-phosphates. These are pyridoxines that carry a phosphate group at the 5-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridoxines

Direct Parent

Pyridoxine-5'-phosphates

Alternative Parents

Substituents

Pyridoxine-5'-phosphate
Monoalkyl phosphate
Hydroxypyridine
Methylpyridine
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

vitamin B6 phosphate (CHEBI:28803 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

metabolite (PMC9360020 )?A chemical produced during metabolism process, as an intermediate or end-product
insecticide (PMC9360020 )?
endocrine disruptor (PMC9360020 )?

Chemical Roles

Not Available

Organoleptic Effects

yellow colour ?
pale yellow colour ?

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.41 g/L	ALOGPS
logP	-0.8	ALOGPS
logP	-3.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	5.55	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.98 m³·mol⁻¹	ChemAxon
Polarizability	21.73 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0002-9530000000-1e967afad92165e82bee	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00di-9226000000-49f5293644ca681d401b	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0590000000-68640055ed308d852fd0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-0900000000-1450b9f084acf6421d59	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-4900000000-8fd6492e6f2a6bea9879	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-8090000000-65f73f2c7a460a3fca23	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9010000000-5b0859a6a40a458fcc9f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-a6fead236e12d88986b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0290000000-da88c1789911b79c0362	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ff0-0910000000-366dc9237952c888f4b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-2900000000-cd37cb30cd544c5f866a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-9010000000-64a9d47104102ec4486f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-ef724d5177083af378f0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-a5e502a2627af2048a1f	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6072.0 Log mg/kg [3400:11000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000479	Effluent?Effluent refers to liquid waste or sewage that is discharged into the environment, typically resulting from industrial processes, municipal wastewater treatment, or agricultural runoff.	Wastewater, sanitation & biosolids	PMC9983606
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000692	Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs01226	Seafood	Food, food processing & cookware	PMC12886875
CEDs01802	Food Packaging Material	Packaging	PMC12886875
CEDs01817	Beverage Bottles	Packaging	PMC12886875
CEDs01823	Infant Feeding Bottles	Packaging	PMC12886875
CEDs01835	Plastic Food Containers	Packaging	PMC12886875
CEDs01841	Plastic Food Contact Materials	Packaging	PMC12886875
CEDs01868	Water Bottle	Packaging	PMC12886875
CEDs02081	Waste Stream	Waste management, landfill & incineration	PMC9983606 , PMC9983606
CEDs02114	Waste Streams	Waste management, landfill & incineration	PMC9983606
CEDs02255	Water	Aquatic systems & sediments	PMC13277361
CEDs02536	Simulated Groundwater	Aquatic systems & sediments	PMC12456440
CEDs02589	Air	Air, dust & atmospheric transport	PMC12886875
CEDs03009	Waste Water	Wastewater, sanitation & biosolids	PMC8982105 , PMC9983606

Pathways

3 pathwaysPathway Source: PathBank

Vitamin B6 Metabolism

Hypophosphatasia

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cytochrome P450 2E1	P05181	Humans	Known	Not Available
Click to view 3D structure	Alkaline phosphatase	P00634	Escherichia coli (strain K12)	Known	Not Available
Click to view 3D structure	Sulfotransferase 1A1	P50225	Humans	Known	Not Available
Click to view 3D structure	Sulfotransferase 1A3	P0DMM9	Humans	Known	Not Available
Click to view 3D structure	Sulfotransferase 1B1	O43704	Humans	Known	Not Available
Click to view 3D structure	Sulfotransferase 1E1	P49888	Humans	Known	Not Available
Click to view 3D structure	Pyridoxine-5'-phosphate oxidase	Q9NVS9	Humans	Known	Not Available
Click to view 3D structure	Pyridoxine-5'-phosphate oxidase	Q9NVS9	Humans	Predicted (SEA)	Prediction Confidence Score 0.628 Applicability Domain 0.628 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Aromatic-L-amino-acid decarboxylase	O88533	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.517 Applicability Domain 0.517 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	P2X purinoceptor 1	P47824	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.643 Statistical Significance 3.60e-04 Supporting Reference Compounds 18 E-value 2.80257
Click to view 3D structure	P2X purinoceptor 3	P49654	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.339 Statistical Significance 2.00e-04 Supporting Reference Compounds 15 E-value 1.55698
Click to view 3D structure	P2X purinoceptor 1	P51576	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.339 Statistical Significance 5.00e-05 Supporting Reference Compounds 4 E-value 0.389246
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.309 Statistical Significance 0.0084 Supporting Reference Compounds 42 E-value 65.6269
Click to view 3D structure	P2X purinoceptor 1	P51575	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.643 Statistical Significance 0.0075 Supporting Reference Compounds 35 E-value 58.7762
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.309 Statistical Significance 0.0048 Supporting Reference Compounds 38 E-value 37.679
Click to view 3D structure	Pyruvate decarboxylase	P06672	Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.269 Low confidence Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	Q9RUB5	Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 /LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.261 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	P2X purinoceptor 7	Q99572	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.339 Statistical Significance 0.0135 Supporting Reference Compounds 52 E-value 105.096
Click to view 3D structure	P2X purinoceptor 2	Q9UBL9	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.309 Statistical Significance 0.0107 Supporting Reference Compounds 27 E-value 82.9873
Click to view 3D structure	P2X purinoceptor 3	P56373	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.309 Statistical Significance 0.0237 Supporting Reference Compounds 51 E-value 184.581
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.309 Statistical Significance 0.0091 Supporting Reference Compounds 31 E-value 70.7649
Click to view 3D structure	Thiamine transporter ThiT	A2RI47	Lactococcus lactis subsp. cremoris (strain MG1363)	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.25 Low confidence Statistical Significance 5.50e-04 Supporting Reference Compounds 2 E-value 4.28171
Click to view 3D structure	AMP deaminase 1	P81072	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.231 Low confidence Statistical Significance 0.0031 Supporting Reference Compounds 2 E-value 24.5225
Click to view 3D structure	AMP deaminase	O80452	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.7432
Click to view 3D structure	Fructose-bisphosphate aldolase class 2	P0AB71	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 1 E-value 1.86838
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.232 Low confidence Statistical Significance 0.0333 Supporting Reference Compounds 92 E-value 259.394
Click to view 3D structure	Triosephosphate isomerase	P00939	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.227 Low confidence Statistical Significance 9.00e-05 Supporting Reference Compounds 2 E-value 0.700643
Click to view 3D structure	P2X purinoceptor 4	Q99571	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.309 Statistical Significance 0.0245 Supporting Reference Compounds 32 E-value 190.808
Click to view 3D structure	P2Y purinoceptor 1	P49652	Meleagris gallopavo	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.304 Statistical Significance 0.0077 Supporting Reference Compounds 19 E-value 59.8661
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	P9WNS3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.261 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 2 E-value 0.856341
Click to view 3D structure	Fructose-bisphosphate aldolase A	P00883	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.227 Low confidence Statistical Significance 1.20e-04 Supporting Reference Compounds 2 E-value 0.934191
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q27713	Plasmodium berghei str. ANKA	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.232 Low confidence Statistical Significance 0.0049 Supporting Reference Compounds 14 E-value 37.9904