基本情報
- CAS
23740-14-9- 標準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- 分子式
- C27H46O5
- 平均分子量
- 450.7 g/mol
- 単同位体質量
- 450.33452456
概要
(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.
名称と識別子
- 優先名称
- (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
- 英語名
- Cholestan-26-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α,25R)-
- 分子式
- C27H46O5
- 分子量
- 450.66
名称と別名
(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
名称をさらに表示
-cholestanoicAcid25R-3α,7α,12α-Trihydroxy-5β-cholestanoic AcidCholestan-26-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α,25R)-
物性
構造計算による物性
- XLogP
- 5.2
- 極性表面積
- 98 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 5
- 回転可能結合数
- 6
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 696
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C27 bile acids, alcohols, and derivatives [ST0403]
物理化学的性質
- 融点
- 175 · 175-178 °C
- 沸点
- 607.9 · 607.9±55.0 °C(Predicted)
- 比重(密度)
- 1.141 · 1.141±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C Freezer
- 溶解性
- エタノール（微量）、メタノール（微量）
- 外見
- 個体
- 酸解離定数(Pka)
- 4.81 · 4.81±0.21(Predicted)
- 色
- オフホワイトからペールレッド
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
毒性情報
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).
化学と産業
用途と製造
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
応用分野
使用25R-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.
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