| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:49:33 UTC |
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| Update Date | 2016-11-09 01:15:56 UTC |
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| Accession Number | CHEM019110 |
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| Identification |
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| Common Name | Pyridoxal phosphate hydrate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Pyridoxal phosphate monohydrate | Kegg | | Hipyridoxin | Kegg | | Pyridoxal phosphoric acid monohydric acid | Generator | | Phosphate, pyridoxal | MeSH | | Pyridoxal phosphate | MeSH | | Pyridoxal-p | MeSH | | Pyridoxal p | MeSH | | Pyridoxal 5-phosphate | MeSH | | Pyridoxal 5 phosphate | MeSH | | (4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphoric acid;hydric acid | Generator | | [(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonate hydrate | Generator | | [(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid hydric acid | Generator |
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| Chemical Formula | C8H12NO7P |
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| Average Molecular Mass | 265.158 g/mol |
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| Monoisotopic Mass | 265.035 g/mol |
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| CAS Registry Number | 41468-25-1 |
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| IUPAC Name | [(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid hydrate |
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| Traditional Name | pyridoxal phosphate hydrate |
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| SMILES | O.CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O |
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| InChI Identifier | InChI=1S/C8H10NO6P.H2O/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);1H2 |
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| InChI Key | CEEQUQSGVRRXQI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Pyridine carboxaldehydes |
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| Direct Parent | Pyridoxals and derivatives |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-7d13efb6f046ef48b9f0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0090000000-7d13efb6f046ef48b9f0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0090000000-7d13efb6f046ef48b9f0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-6ba177c6bb8776f0eeaa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0090000000-6ba177c6bb8776f0eeaa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0090000000-6ba177c6bb8776f0eeaa | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DBSALT001801 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 38882 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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