基本情報
- 標準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- 分子式
- C24H38O4
- 平均分子量
- 390.6 g/mol
- 単同位体質量
- 390.27700969
名称と識別子
- 優先名称
- 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
- 現地名
- 3α-ヒドロキシ-7-オキソ-5β-コラン酸
- 英語名
- 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid
- 分子式
- C24H38O4
- 分子量
- 390.56
名称と別名
名称をさらに表示
データベース識別子
- CAS
4651-67-6- PubChem CID
- 444262
- DTXSID
DTXSID501032263- ChEMBL
CHEMBL1254169- ChEBI
CHEBI:82679- UNII
- Y1357H1A28
- EC Number
- 225-083-2
- Nikkaji
- J297.868G
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 74.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 645
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 205 °C · 205°C
- 沸点
- 545.9 · 545.9±25.0 °C(Predicted)
- 比重(密度)
- 1.124 · 1.124±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- ジオキサン(微量)、DMSO(微量)、メタノール(微量)
- 酸解離定数(Pka)
- 4.76 · 4.76±0.10(Predicted)
- 外見
- 個体
- 色
- ホワイトからオフホワイト
- 水溶解度
- 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℃
安全と法規制
GHS分類
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.
危険有害性情報
法規制情報
安全データ
- wgk
- WGK 3
- 化審法
- (9)-1016
- safety_code
- 22-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
応用分野
使用Nutriacholic Acid (Ursodeoxycholic Acid EP Impurity F) is derivative of Lithocholic Acid (L469180), a cholic acid derivative as TGR5 modulator.
使用3alpha-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.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: 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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