3-하이드록시-7-옥소콜라노일타우린
3alpha-Hydroxy-7-oxocholanoyltaurine
기본 정보
- CAS
75808-01-4- 표준 SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
QNRIYEYAHVEGQJ-SWQVIYSDSA-N- 분자식
- C26H43NO6S
- 평균 분자량
- 497.7 g/mol
- 단동위원소 질량
- 497.28110926
개요
7-oxotaurolithocholic acid is a bile acid taurine conjugate derived from 7-oxolithocholic acid. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid and a 7-oxo steroid. It is functionally related to a 7-oxolithocholic acid. It is a conjugate acid of a 7-oxotaurolithocholate.
이름 및 식별자
- 우선 이름
- 3alpha-Hydroxy-7-oxocholanoyltaurine
- IUPAC
- 2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
- 현지명
- 3-하이드록시-7-옥소콜라노일타우린
- 영어명
- 3-hydroxy-7-oxocholanoyltaurine
- 분자식
- C26H43NO6S
- 분자량
- 497.69
이름 및 동의어
75808-01-43alpha-Hydroxy-7-oxocholanoyltaurine3?-Hydroxy-7-oxocholanoyltaurine2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid7-oxotaurolithocholic acid7-ketotaurolithocholic acidTauro-7-oxolithocholic acidSCHEMBL254750257-keto-taurochenodeoxycholic acidTaurolithocholic Acid Impurity 17-oxo-tauro-chenodeoxycholic acidCHEBI:138384
이름 더 보기
3-하이드록시-7-옥소콜라노일타우린3-hydroxy-7-oxocholanoyltaurine3α-Hydroxy-7-oxocholanoyltaurineTaurodesoxycholic Acid Impurity 43α-hydroxy-7-carbonylcholanoyl-N-taurineLithocholic Acid RC 8Q: What is Lithocholic Acid RC 8 Q: What is the CAS Number of Lithocholic Acid RC 82-((R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid (Bile acid impurity)
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 129 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 899
물리화학적 성질
- 밀도
- 1.213 · 1.213±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 1.415 · 1.415±0.50(predicted)
화학 및 산업
응용 분야
용도7-Ketolithocholic Acid-taurine Conjugate is a bile acid conjugate and metabolite of Taurolithocholic Acid (T009100) with antiinflammatory activity. Taurochenodeoxycholic Acid has been shown to inhibit hepatocyte apoptosis through suppression of Bid translocation to mitochondria.
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