기본 정보
- CAS
606-14-4- 표준 SMILES
Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)O- InChIKey
VCKPUUFAIGNJHC-LURJTMIESA-N- 분자식
- C10H12N2O4
- 평균 분자량
- 224.21 g/mol
- 단동위원소 질량
- 224.07970686
개요
3-hydroxy-L-kynurenine is a 3-hydroxykynurenine. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a tautomer of a 3-hydroxy-L-kynurenine zwitterion.
이름 및 식별자
- 우선 이름
- 3-hydroxy-L-kynurenine
- IUPAC
- (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
- 영어명
- 2-amino-4-(2-amino-3-hydroxy-phenyl)-4-oxo-butanoic acid
- 분자식
- C10H12N2O4
- 분자량
- 224.21
이름 및 동의어
3-hydroxy-L-kynurenine606-14-4L-3-Hydroxykynurenine3-(3-Hydroxyanthraniloyl)-L-alanine(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid3-Hydroxykynurenine, (S)-F459WK6M6BCHEBI:17380DTXSID501314352RefChem:1067978DTXCID001744156(S)-2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
이름 더 보기
3OHKYTryptophan Impurity 453-Hydroxy-L-kynulenineBenzenebutanoic acid, α,2-diamino-3-hydroxy-γ-oxo-, (αS)-(2S)-2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutyric acid
3-hydroxy-kynurenineAlanine, 3-(3-hydroxyanthraniloyl)-, L-3-(2-amino-3-hydroxybenzoyl)-L-alanineCHEMBL4071755L-3-Hydroxykynurenine;2-amino-4-(2-amino-3-hydroxy-phenyl)-4-oxo-butanoic acidUNII-F459WK6M6BSCHEMBL134058
데이터베이스 식별자
- CAS
606-14-4- PubChem CID
- 11811
- DTXSID
DTXSID501314352
물성
구조 계산 물성
- XLogP
- -2.5
- 극성 표면적
- 127 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 282
실험 및 물리화학적 성질
Physical DescriptionSolid
Collision Cross Section137.5 Ų [M+H-H2O]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 187.5 °C · 187.5°C (rough estimate)
- 끓는 점
- 365.61 °C · 365.61°C (rough estimate)
- 밀도
- 1.2995 · 1.2995 (rough estimate)
- 굴절률
- 1.662 · 1.6620 (estimate)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 2.16 · 2.16±0.23(Predicted)
화학 및 산업
약리 정보
Metabolite PathwaysTryptophan metabolism
응용 분야
용도(S)-2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid (CAS# 606-14-4) is metabolite of L-tryptophan. 3-Hydroxy L-kynurenine may be an endogenous oxidative stress generator and a potential endogenous neurotoxin. It is also used by biological study and diagnostic use in biomarker composition for predicting prognosis of diabetes mellitus after bariatric surgery.
공급사7 곳
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