In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
July 23rd, 2004 | 12 | No |
Popular Name: Pyridoxal Pyridoxal
2-METHYL-3-HYDROXY-4-FORMYL-5-HYDROXYMETHYLPYRIDINE HYDROCHLORIDE
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxaldehyde; Pyridoxal; Pyridoxaldehyde
3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxaldehyde;Pyridoxal;Pyridoxaldehyde
3-hydroxy-5-hydroxymethyl-2-methylisonicotinaldehyde
4-pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride
CHEBI:14976; CHEBI:45112; CHEBI:8667; CHEBI:26423
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | -0.09 | -0.93 | -10.61 | 2 | 4 | 0 | 70 | 167.164 | 2 | ↓ |
Hi High (pH 8-9.5) | -0.09 | 0.07 | -47.79 | 1 | 4 | -1 | 73 | 166.156 | 2 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
ALOGPS_SOLUBILITY | 1.17e+01 g/l | DrugBank-nutriceuticals |
Mp [°C] | 171 - 175 | Acros Organics |
Melting_Point | 172-174? dec. | Alfa-Aesar |
Melting_Point | 172-174° dec. | Alfa-Aesar |
UniProt Database Links | 1A110_ARATH; 1A111_ARATH; 1A112_ARATH; 1A11_ARATH; 1A11_CUCMA; 1A11_CUCPE; 1A11_ORYSI; 1A11_ORYSJ; 1A11_PRUMU; 1A12_ARATH; 1A12_CUCMA; 1A12_CUCPE; 1A12_SOLLC; 1A13_SOLLC; 1A14_ARATH; 1A14_SOLLC; 1A15_ARATH; 1A16_ARATH; 1A17_ARATH; 1A18_ARATH; 1A19_ARATH | ChEBI |
Patent Database Links | EP0951842; EP1398316; EP1574217; EP1609462; EP1679316; EP1790331; EP1872797; EP1897547; EP1983044; US2007190057; US2007231265; US2007249562; US2007259053; US2007259956; US2007270494; US2008275215; WO2005010160; WO2005110401; WO2006134224; WO2007121588; WO | ChEBI |
Reactome Database Links | REACT_163723; REACT_25295 | ChEBI |
S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
Description | Species |
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Vitamins B6 activation to pyridoxal phosphate |
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No pre-computed analogs available. Try a structural similarity search.