기본 정보
- CAS
35299-87-7- 표준 SMILES
C[C@H]1OC(=O)c2c(O)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(Cl)c2[C@H]1O- InChIKey
BCZIFDALJWPHTK-YYFNMXAFSA-N- 분자식
- C20H18ClNO7
- 평균 분자량
- 419.8 g/mol
- 단동위원소 질량
- 419.0771796
개요
RN given refers to cpd without isomeric designation
이름 및 식별자
- 우선 이름
- 4-Hydroxyochratoxin A
- IUPAC
- (2S)-2-[[(3R,4R)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
- 현지명
- 4-하이드록시오크라톡신A
- 영어명
- 4-hydroxyochratoxin A
- 분자식
- C20H18ClNO7
- 분자량
- 419.81
이름 및 동의어
4-Hydroxyochratoxin A(4R)-4-Hydroxyochratoxin A35299-87-7O73WZV6DIPL-Phenylalanine, N-(((3R,4R)-5-chloro-3,4-dihydro-4,8-dihydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-Phenylalanine, N-((5-chloro-3,4-dihydro-4,8-dihydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (3R-cis)-RefChem:99368UNII-O73WZV6DIP(2S)-2-[[(3R,4R)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acidSCHEMBL271502144(R)-HYDROXYOCHRATOXIN ADTXSID60956731
이름 더 보기
4-하이드록시오크라톡신A(4S)-4-Hydroxyochratoxin AN-[[(3R)-1-Oxo-3α-methyl-5-chloro-4β,8-dihydroxyisochroman-7-yl]carbonyl]-L-phenylalanineN-[[(3R,4S)-4-Hydroxy-5-chloro-3,4-dihydro-8-hydroxy-3α-methyl-1-oxo-1H-2-benzopyran]-7-ylcarbonyl]-L-Phe-OHL-Phenylalanine, N-[[(3R,4R)-5-chloro-3,4-dihydro-4,8-dihydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-
4(R)-Hydroxyochratoxin ADISCONTINUED4-HYDROXYOCHRATOXIN A, (4S)-Q27285429N-(((3R,4R)-5-Chloro-3,4-dihydro-4,8-dihydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-L-phenylalanineN-[(5-Chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)(hydroxy)methylidene]phenylalanineN-{[(3R,4R)-5-Chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl](hydroxy)methylidene}-L-phenylalanine
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 133 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 638
물리화학적 성질
- 끓는 점
- 639.12 · 639.120±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.498 · 1.498±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 3.285 · 3.285±0.10(predicted)
화학 및 산업
응용 분야
용도4(R)-Hydroxyochratoxin A is a renal carcinogen in rats. It has been found as a metabolite in humans as well. A genotoxic derivative metabolized by human and rat enzymes.
공급사2 곳
泰州市众致生物科技有限公司[email protected] 15066129350 · [email protected]
金瓯生物医药（南京）有限公司13000000000 · [email protected]
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