5-하이드록시-4-(하이드록시메틸)-6-메틸-3-피리딜메틸인산이수소
5-하이드록시-4-(하이드록시메틸)-6-메틸-3-피리딜메틸인산이수소 · pyridoxine 5'-phosphate · Vitamin B6,P5P · Pyridoxol 5'-Phosphate · Pyridoxine impurity 81 · Pyridoxol 5'-Phosphate >Pyridoxol 5'-Phosphate >90% · Pyridoxine 5'-phosphoric acid · 5-Hydroxy-6-methylpyridine-3,4-dimethanol 3-phosphoric acid
식별자 및 물리적 특성
| CAS No. | 447-05-2 |
|---|---|
| 분자식 | C8H12NO6P |
| 평균 분자량 | 249.16 g/mol |
| 단동위원소 질량 | 249.04022373 g/mol |
| SMILES | Cc1ncc(COP(=O)(O)O)c(CO)c1O |
| InChIKey | WHOMFKWHIQZTHY-UHFFFAOYSA-N |
| PubChem CID | 1055 |
| ChEBI | CHEBI:28803 |
| EC No. | 207-179-6 |
| DTXSID | DTXSID80196278 |
| 현지명 | 5-하이드록시-4-(하이드록시메틸)-6-메틸-3-피리딜메틸인산이수소 |
화학 및 물리적 성질
| XLogP | -1.9 |
|---|---|
| 극성 표면적 | 120 |
| 수소 결합 공여자 수 | 4 |
| 수소 결합 수용자 수 | 7 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 269 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| Physical Description | Solid |
| Collision Cross Section | 150.5 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| 녹는점 | 210-211 °C |
| 끓는 점 | 638.5±65.0 °C(Predicted) |
| 밀도 | 1.628±0.06 g/cm3(Predicted) |
| 용해도 | 물(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 1.62±0.10(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| 안정성 | 흡습성 |
| InChI | InChI=1S/C8H13NO7P/c1-5-7(12)6(2-10)8(4-11,3-9-5)16-17(13,14)15/h3,10-12H,2,4H2,1H3,(H2,13,14,15) |
| InChIKey | CGTLISPCXZSQJV-UHFFFAOYSA-N |
| SMILES | C1=NC(C)=C(O)C(CO)=C1(OP(O)(O)=O)CO |
안전 및 규제
| GHS 분류 | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| 신호 어 | Warning |
| 유해·위험 문구 | 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H319 |
용도
개요
Pyridoxol 5′-Phosphate is an important biological reagent that can be used to act as a coenzyme in enzymatic reactions and is involved in transamination, decarboxylation and racemisation of amino acids. It is used in studies related to amino acid metabolism. In addition, it is also central to neurotransmitter biosynthesis studies and is involved in the conversion of amino acids into neurotransmitter molecules. Pyridoxal 5′-phosphate can be used to explore the mechanism of aldehyde group transfer and the formation of enzyme-substrate complexes.
용도
Pyridoxol 5'-phosphate is a vitamer of Vitamin B6 complex (P991715), an enzyme cofactor in many reactions of amino acid metabolism.