기본 정보
- CAS
116380-66-6- 표준 SMILES
[2H]C1([2H])C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C([2H])([2H])[C@@H]1O- InChIKey
BHQCQFFYRZLCQQ-XJNZYMKVNA-N- 분자식
- C24H40O5
- 평균 분자량
- 412.6 g/mol
개요
Cholic acid-2,2,4,4-d4 is a bile acid.
이름 및 식별자
- 우선 이름
- Cholic acid-2,2,4,4-D4
- IUPAC
- (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- 현지명
- CHOLIC-2,2,4,4-D4산
- 영어명
- CHOLIC-2,2,4,4-D4 ACID
- 분자식
- C24H36D4O5
- 분자량
- 412.6
이름 및 동의어
116380-66-6Cholic acid-2,2,4,4-d4Cholic acid 2,2,4,4-D488X15G5Z03Cholan-24-oic-2,2,4,4-d4 acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-RefChem:1081484cholic acid-d4CHOLIC-2,2,4,4-D4 ACID(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidUNII-88X15G5Z03MFCD002097013ALPHA,7ALPHA,12ALPHA-TRIHYDROXY-5BETA-CHOLANIC ACID-D4
이름 더 보기
CHOLIC-2,2,4,4-D4산Cholic acid-2,2,4,4-dD4-Cholic AcidCholic-d4 Acid2H4]-Cholic AcidCholic Acid-D4 (Standard)Cholic Acid -[d4] (Solution)Cholic acid (2,2,4,4-D?, 98%)Cholic Acid-d4 MaxSpec? Standard
CA_d4Cholic acid-2,2,4,4-d?orb2280988SCHEMBL1330982HY-N0324SMSK2328D4TMIH-0148CHEBI:178065
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 98 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 637
실험 및 물리화학적 성질
Chemical ClassesBile Acids -> Deuterated Bile Acids
Collision Cross Section197.5 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]
물리화학적 성질
- 녹는점
- 200 · 200-201°C (lit.)
- 끓는 점
- 583.876 · 583.876±50.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.185 · 1.185±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 30 mg/ml,DMF:PBS · DMF: 30 mg/ml,DMF:PBS(pH 7.2)(1:1): 0.5 mg/ml,DMSO: 20 mg/ml,Ethanol: 20 mg/ml
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.758 · 4.758±0.10(predicted)
- 색상
- 흰색에서 황백색까지
- InChIKey
- BHQCQFFYRZLCQQ-XJNZYMKVNA-N
- SMILES
- [2H]C1([2H])C[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H](CC[C@H]4[C@@H]3[C@H](O)C[C@@H]2C([2H])([2H])[C@@H]1O)[C@H](C)CCC(O)=O
- CAS Number Unlabeled
- 81 · 81-25-4
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요Cholic acid-d4 is intended for use as an internal standard for the quantification of cholic acid by GC- or LC-MS. Cholic acid is a primary bile acid. It is formed from cholesterol via a multistep process catalyzed by the cytochrome P450 (CYP) isoforms CYP7A1, CYP8B1, and CYP27A1. Cholic acid is conjugated to glycine or taurine by bile acid-CoA:amino acid N-acyltransferase (BAAT) to produce glycocholic acid (GCA; ) and taurocholic acid (TCA; ), respectively, in the liver, and is transformed into the secondary bile acid deoxycholic acid (DCA; ) by intestinal microbiota. It induces C. difficile colony formation in an agar dilution assay when used at a concentration of 0.1% w/v. Dietary administration of cholic acid (0.4% w/w) increases serum cholesterol levels, biliary phospholipid secretion, and fecal DCA levels in rats.
용도Cholic Acid-d4 is a labelled analog of Cholic acid (C432600) which is a choleretic produced by, and isolated from liver cells.
공급사44 곳
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
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