기본 정보
- CAS
5255-17-4- 표준 SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
HIAJCGFYHIANNA-QIZZZRFXSA-N- 분자식
- C24H38O3
- 평균 분자량
- 374.6 g/mol
- 단동위원소 질량
- 374.28209507
개요
3b-Hydroxy-5-cholenoic acid is a steroid.
이름 및 식별자
- 우선 이름
- Cholenic acid
- IUPAC
- (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- 영어명
- 3BETA-HYDROXY-DELTA5-CHOLENIC ACID
- 분자식
- C24H38O3
- 분자량
- 374.57
이름 및 동의어
Cholenic acidDTXSID901317558(4R)-4-[(1R,3aS,3bS,7S,9aR,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoic acid(4R)-4-((1R,3aS,3bS,7S,9aR,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta(a)phenanthren-1-yl)pentanoic acidRefChem:576020DTXCID801747366973-563-15255-17-43b-hydroxy-5-cholenoic acid3beta-Hydroxy-delta5-cholenic acid3beta-Hydroxy-5-cholenic acid3beta-Hydroxy-5-cholenoic acid
이름 더 보기
5-cholenic acid-3β-ol(R)-4-((3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidZK-1157573β-Hydroxy-Δ5<5-Cholenic Acid-32-olCarpropamid Impurity 93β-Hydroxycholenic Acid
5-cholenic acid-3B-ol3beta-Hydroxychol-5-en-24-oic acidCholenateD5-CholenateMFCD00069468(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid3beta-Hydroxy-chol-5-en-24-oic Acid3beta-Hydroxy-chol-5-en-24-oate
물성
구조 계산 물성
- XLogP
- 5.4
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 625
실험 및 물리화학적 성질
Chemical ClassesBile Acids -> Canonical Bile Acids
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Physical DescriptionSolid
Collision Cross Section184.1 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]
물리화학적 성질
- 녹는점
- 232 °C · 232°C
- 끓는 점
- 522.8 · 522.8±23.0 °C(Predicted)
- 밀도
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- 굴절률
- -39.5 ° · -39.5 ° (C=1, Dioxane)
- 저장 조건
- Refrigerator
- 용해도
- 디옥산(약간 용해됨, 초음파 처리), DMF(약간 용해됨), DMSO(약간 용해됨, 가열, 초음파 처리)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.76 · 4.76±0.10(Predicted)
- 색상
- 흰색에서 연한 노란색
- InChI
- 1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P264+P265, P280, P302+P352, P305+P351+P338, P317, P321, P337+P317, P362+P364, and P501 (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
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- safety_code
- 22-24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
응용 분야
개요Cholenic acid is a monohydroxy bile acid. It is a cholesterol oxidation product formed by 7α-hydroxylation of 27-hydroxycholesterol (Item Nos. 14790 | 14791), as well as a precursor in the biosynthesis of chenodeoxycholic acid . Levels of cholenic acid are increased in patients with neonatal liver disease harboring mutations in CYP7A1, the gene encoding 7α-hydroxylase, as well as in patients with intrahepatic and extrahepatic cholestasis.
용도5-Cholenic Acid-3β-ol is a bile acid of which the metabolism in humans results in the primary bile acids lithocholic acid and chenodeoxycholic. It is found in hgher concentrations in meconium of premature human babies when compared to full term babies.
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