기본 정보
- CAS
23740-14-9- 표준 SMILES
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O- InChIKey
CNWPIIOQKZNXBB-WBYPBBSPSA-N- 분자식
- C27H46O5
- 평균 분자량
- 450.7 g/mol
- 단동위원소 질량
- 450.33452456
개요
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate.
이름 및 식별자
- 우선 이름
- (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
- IUPAC
- (2R,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
- 영어명
- Cholestan-26-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α,25R)-
- 분자식
- C27H46O5
- 분자량
- 450.66
이름 및 동의어
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acidCHEBI:48043(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oic acid(2R,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid(2R,6R)-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)heptanoic acidRefChem:6872923740-14-925R-3a,7a,12a-Trihydroxy-5b-cholestanoic Acid(25R)-3a,7a,12a-Trihydroxy-5ss-cholestan-26-oic Acid; (3a,5ss,7a,12a,25R)-3,7,12-Trihydroxy-5ss-cholestan-26-oic Acid;SCHEMBL2374847425R-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic AcidYAA74014
이름 더 보기
-cholestanoicAcid25R-3α,7α,12α-Trihydroxy-5β-cholestanoic AcidCholestan-26-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α,25R)-
LMST0403015125R-3?,7?,12?-Trihydroxy-5?-cholestanoic acidQ27120916
데이터베이스 식별자
- CAS
23740-14-9- PubChem CID
- 23657849
- ChEBI
CHEBI:48043- Nikkaji
- J397.707B
물성
구조 계산 물성
- XLogP
- 5.2
- 극성 표면적
- 98 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 696
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C27 bile acids, alcohols, and derivatives [ST0403]
물리화학적 성질
- 녹는점
- 175 · 175-178 °C
- 끓는 점
- 607.9 · 607.9±55.0 °C(Predicted)
- 밀도
- 1.141 · 1.141±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 에탄올(약간), 메탄올(약간)에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.81 · 4.81±0.21(Predicted)
- 색상
- 미색에서 옅은 빨간색까지
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
독성 정보
Toxicity Summary3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid is a bile acid. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
화학 및 산업
용도 및 제조
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
응용 분야
용도25R-3α,7α,12α-Trihydroxy-5β-cholestanoic acid is an intermediate in the synthesis of (25R)-3β,7α,12α-Trihydroxy-5-cholestenoic Acid (T795130), which is an oxysterol, an oxidized derivatives of cholesterol (C432501), which may be important in many biological processes, including cholesterol homeostasis, atherosclerosis, sphingolipid metabolism, platelet aggregation, apoptosis, and protein prenylation,[1] though their roles are poorly understood.
상·하류 제품 정보
하류 제품
공급사2 곳
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…