기본 정보
- 표준 SMILES
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C- InChIKey
RUDATBOHQWOJDD-UHFFFAOYSA-N- 분자식
- C24H40O4
- 평균 분자량
- 392.6 g/mol
개요
See also: Ursodeoxycholic Acid (annotation moved to); 3,7-Dihydroxycholan-24-oic acid (annotation moved to).
이름 및 식별자
- 우선 이름
- 4-{4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acid
- IUPAC
- 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
- 현지명
- 우르소데옥시콜릭-2,2,4,4-D4산
- 영어명
- Ursodeoxycholic-2,2,4,4-d4 acid
- 분자식
- C24H40O4
- 분자량
- 392.58
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
347841-46-7- PubChem CID
- 5645
- EC Number
- 110-134-2
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 77.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 605
실험 및 물리화학적 성질
물리화학적 성질
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- DMSO(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨),
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 안정성
- 흡습성
- CAS Number Unlabeled
- 128 · 128-13-2
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
안전 데이터
- wgk
- WGK 2
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
응용 분야
개요Ursodeoxycholic acid-d4 (UDCA-d4) is intended for use as an internal standard for the quantification of UDCA (Item No. 15121) by GC- or LC-MS. UDCA is a secondary bile acid formed via epimerization of chenodeoxycholic acid (CDCA; ). UDCA is also a metabolite of lithocholic acid (LCA; ) in human liver microsomes. It inhibits taurocholic acid uptake in HeLa cells expressing recombinant sodium/taurocholate cotransporting polypeptide (NTCP) with an IC50 value of 3.6 μM. UDCA (50 μM) inhibits apoptosis induced by deoxycholic acid (DCA; Item Nos. 20756 | 18231) or ethanol in primary rat hepatocytes. Dietary administration of UDCA blocks DCA-induced increases in the number of TUNEL-positive hepatocytes in rats. Formulations containing UDCA have been used in the treatment of primary biliary cirrhosis.
용도Ursodeoxycholic Acid-d4 is a deuterated form of Ursodeoxcholic Acid (U850000), which is used as an anticholelithogenic. Ursodeoxcholic Acid is an epimer with Chenodiol with respect to the hydroxyl group at C7. Ursodeoxycholic Acid-d4 was used as an internal standard for rapid quantification of bile acids by liquid chromatography-tandem mass spectrometry.
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