ウルソデオキシコール酸-2,2,4,4-D4

4-{4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acid

HCID 5645CAS 347841-46-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIKey: RUDATBOHQWOJDD-UHFFFAOYSA-N
分子式: C24H40O4
平均分子量: 392.6 g/mol

概要

See also: Ursodeoxycholic Acid (annotation moved to); 3,7-Dihydroxycholan-24-oic acid (annotation moved to).

名称と識別子

優先名称: 4-{4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acid
IUPAC: 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
現地名: ウルソデオキシコール酸-2,2,4,4-D4
英語名: Ursodeoxycholic-2,2,4,4-d4 acid
分子式: C24H40O4
分子量: 392.58

名称と別名

Urosodeoxycholic Acid EP Impurity KDeoxychenocholic acidcholan-24-oic acid, 3,7-dihydroxy-7-beta-Hydroxylithocholic acid(4R)-4-[(3S,5S,7S,8S,9S,10R,13R,14S,17R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOIC ACID4-{4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acidAllo-UDCA?Oprea1_287603SCHEMBL14845504HMS5079B06HMS5080C15347841-46-7

名称をさらに表示

ウルソデオキシコール酸-2,2,4,4-D4ウルソデオキシコール酸‐2,2,4,4‐D4Ursodeoxycholic-d4 AcidD4-Ursodeoxycholic Acid2H4]-Ursodeoxycholic AcidUrsodeoxycholic acid-2,2,4,4-d4Ursodeoxycholic-2,2,4,4-d4 acidUrosodeoxycholic Acid Impurity 28Ursodeoxycholic Acid-D4 (Standard)Ursodeoxycholic acid-[d4] (Solution)Ursodiol-d4 (Ursodeoxycholic Acid-d4)Ursodeoxycholic Acid-2,2,4,4-d4 (Major)

AAA56624ALBB-025013CCA84012EBC-69044s1643STL372965AKOS015998293ST013857

データベース識別子

CAS: 347841-46-7
PubChem CID: 5645
EC Number: 110-134-2

物性

構造計算による物性

XLogP: 4.9
極性表面積: 77.8 Å²
水素結合供与体数: 3
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: 605

実験および物理化学的性質

DrugsPharmaceuticals

物理化学的性質

貯蔵温度: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
溶解性: DMSO(微量)、エタノール(微量)、メタノール(微量)、
外見: 個体
色: ホワイトからオフホワイト
安定性: Hygroscopic
CAS Number Unlabeled: 128 · 128-13-2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: WGK 2
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

説明Ursodeoxycholic acid-d4 (UDCA-d4) is intended for use as an internal standard for the quantification of UDCA (Item No. 15121) by GC- or LC-MS. UDCA is a secondary bile acid formed via epimerization of chenodeoxycholic acid (CDCA; ). UDCA is also a metabolite of lithocholic acid (LCA; ) in human liver microsomes. It inhibits taurocholic acid uptake in HeLa cells expressing recombinant sodium/taurocholate cotransporting polypeptide (NTCP) with an IC50 value of 3.6 μM. UDCA (50 μM) inhibits apoptosis induced by deoxycholic acid (DCA; Item Nos. 20756 | 18231) or ethanol in primary rat hepatocytes. Dietary administration of UDCA blocks DCA-induced increases in the number of TUNEL-positive hepatocytes in rats. Formulations containing UDCA have been used in the treatment of primary biliary cirrhosis.

使用Ursodeoxycholic Acid-d4 is a deuterated form of Ursodeoxcholic Acid (U850000), which is used as an anticholelithogenic. Ursodeoxcholic Acid is an epimer with Chenodiol with respect to the hydroxyl group at C7. Ursodeoxycholic Acid-d4 was used as an internal standard for rapid quantification of bile acids by liquid chromatography-tandem mass spectrometry.

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