기본 정보
- 표준 SMILES
C[C@H](CCC(=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
DXOCDBGWDZAYRQ-AURDAFMXSA-N- 분자식
- C24H38O4
- 평균 분자량
- 390.6 g/mol
- 단동위원소 질량
- 390.27700969
이름 및 식별자
- 우선 이름
- 7-Ketolithocholic acid
- IUPAC
- (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]pentanoic acid
- 영어명
- 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid
- 분자식
- C24H38O4
- 분자량
- 390.56
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
4651-67-6- PubChem CID
- 444262
- DTXSID
DTXSID501032263- ChEMBL
CHEMBL1254169- ChEBI
CHEBI:82679- UNII
- Y1357H1A28
- EC Number
- 225-083-2
- Nikkaji
- J297.868G
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 645
실험 및 물리화학적 성질
Collision Cross Section
200.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: Bile Acids];201.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids];201.2 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids];199.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids];189.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]
물리화학적 성질
- 녹는점
- 205 °C · 205°C
- 끓는 점
- 545.9 · 545.9±25.0 °C(Predicted)
- 밀도
- 1.124 · 1.124±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 디옥산(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 4.76 · 4.76±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 수용성
- 2.062 mg/L · 2.062mg/L at 25℃
- InChIKey
- DXOCDBGWDZAYRQ-QHVQYUNXNA-N
- SMILES
- C(O)(=O)CC[C@H]([C@@H]1[C@@]2(C)CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])CC(=O)[C@@]3([H])[C@]2([H])CC1)C |&1:5,6,7,11,13,17,20,25,27,r|
- LogP
- 3.48 at · 3.48 at 20℃
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 27.3% (3 of 11) of reports.
Warning
H302 (18.2%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (54.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (54.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 11 reports by companies.;There are 4 notifications provided by 8 of 11 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
규제 정보
안전 데이터
- wgk
- WGK 3
- safety_code
- 22-24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
응용 분야
용도Nutriacholic Acid (Ursodeoxycholic Acid EP Impurity F) is derivative of Lithocholic Acid (L469180), a cholic acid derivative as TGR5 modulator.
용도3alpha-Hydroxy-7-oxo-5beta-cholanic Acid is an intermediate in organic synthesis and pharmaceutical research and development. It can be used to synthesize the choleretic drug Obeticholic acid. Obeticholic acid can inhibit cholic acid synthesis. It is commonly used to treat primary biliary cirrhosis and nonalcoholic fatty liver disease.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 7-oxolithocholic acid is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It is functionally related to a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.
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