Compound: pyridoxal
SMILES: O=Cc1c(O)c(ncc1CO)C
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
Synonyms: pyridoxal, 66-72-8, Pyridoxaldehyde, 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde, Piridoxal, 4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, DTXSID4046020, CHEBI:17310, 3THM379K8A, 3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde, 3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxaldehyde, DTXCID2026020, 2-methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine, RefChem:177705, 200-630-8, MFCD00464806, EINECS 200-630-8, NSC 19613, 3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde, BRN 0383768, Oprea1_534980, 3-Hydroxy-5-hydroxymethyl-2-methyl-4-pyridincarbaldehyd, NCGC00142580-03, CAS-66-72-8, UNII-3THM379K8A, Pyridocalx, nchembio.93-comp2, PYRIDOXAL [MI], bmse000110, Epitope ID:549272, PYRIDOXAL [WHO-DD], SCHEMBL29906, 5-21-13-00044 (Beilstein Handbook Reference), MLS003876810, CHEMBL102970, orb1302584, orb1980180, orb3140055, EX-A576, AIDS006783, AAA06672, AIDS-006783, ALBB-021353, Tox21_111561, BBL004877, BDBM50366979, EBC-46289, SBB005829, STL137770, AKOS000634540, Tox21_111561_1, DB00147, GS-3388, NCGC00142580-01, NCGC00142580-04, NCGC00142580-05, AS-83252, SMR002533344, ST059599, SY096534, HY-107469, CS-0028583, NS00014912, EN300-24934, C00250, D82489, F601282, Q3065731, 1,3-Dihydro-6-methylfuro[3,4-c]pyridine-1,7-diol, 6-methyl-1,3-Dihydro-furo[3,4-c]pyridine-1,7-diol, 849ADF16-456D-4BAB-A7EA-93A4C9D428AF, BRD-K76204040-001-03-8, Z56922082, 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde #, 4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl- (9CI)
Theoretical properties:
molecular_formula: C8H9NO3
molecular_weight: 167.16 g/mol
exact_mass: 167.058243149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 70.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000162 [mmHg]
Descriptions:
pubchem: Pyridoxal is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a member of methylpyridines, a vitamin B6, a monohydroxypyridine, a pyridinecarbaldehyde and a hydroxymethylpyridine. It is a conjugate base of a pyridoxal(1+).
chebi: A pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B<small><sub>6</sub></small>, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid.
chembl: PYRIDOXAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Pyridoxal phosphate (PLP, pyridoxal 5'-phosphate, P5P), the active form of vitamin B6, is a coenzyme in a variety of enzymatic reactions. The International Union of Biochemistry and Molecular Biology has catalogued more than 140 PLP-dependent activities, corresponding to ~4% of all classified activities. The versatility of PLP arises from its ability to covalently bind the substrate, and then to act as an electrophilic catalyst, thereby stabilizing different types of carbanionic reaction intermediates.