기본 정보
- 표준 SMILES
Cc1ncc(CO)c(C=O)c1O- InChIKey
RADKZDMFGJYCBB-UHFFFAOYSA-N- 분자식
- C8H9NO3
- 평균 분자량
- 167.16 g/mol
- 단동위원소 질량
- 167.05824315
개요
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+).
이름 및 식별자
- 우선 이름
- Pyridoxal
- IUPAC
- 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
- 현지명
- 피리독살
- 영어명
- pyridoxal
- 분자식
- C8H9NO3
- 분자량
- 167.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
66-72-8- PubChem CID
- 1050
- DTXSID
DTXSID4046020- ChEMBL
CHEMBL102970- ChEBI
CHEBI:17310- UNII
- 3THM379K8A
- EC Number
- 200-630-8
- Nikkaji
- J2.361B
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 70.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 162
실험 및 물리화학적 성질
Ionization Efficiency
Positive
2.42
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section
131.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
135.42 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
130.5 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
131.3 Ų [M+H]+
물리화학적 성질
- 녹는점
- 165 °C · 165 °C
- 끓는 점
- 412.8 · 412.8±40.0 °C(Predicted)
- 밀도
- 1.36 · 1.360±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 4.2 · pKa 4.20 (H2O t = 25 I = 0.1)(Approximate)
- 색상
- White to off-white
- EPA
- 4 · 4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl- (66-72-8)
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
안전 데이터
- 기존화학 물질
- KE-20560
화학 및 산업
약리 정보
Pharmacodynamics
Pyridoxal principally in the form of the coenzyme pyridoxal 5'-phosphate, is involved in a wide range of biochemical reactions, including the metabolism of amino acids and glycogen, the synthesis of nucleic acids, hemogloblin, sphingomyelin and other sphingolipids, and the synthesis of the neurotransmitters serotonin, dopamine, norepinephrine and gamma-aminobutyric acid (GABA).
Mechanism of Action
Pyridoxal is the precursor to pyridoxal phosphate. Pyridoxal 5'-phosphate is involved in a wide range of biochemical reactions, including the metabolism of amino acids and glycogen, the synthesis of nucleic acids, hemogloblin, sphingomyelin and other sphingolipids, and the synthesis of the neurotransmitters serotonin, dopamine, norepinephrine and gamma-aminobutyric acid (GABA).
용도 및 제조
상·하류 제품 정보
하류 제품
공급사26 곳
추가 설명
정의ChEBI: A pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively.
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