Sodium taurocholate - ≥95% , CAS No.145-42-6

CAS: 145-42-6 Cat. No.: S100834 分子式: C₂₆H₄₄NNaO₇S 分子量: 537.68 Beilstein Registry Number: 3901620 EC番号: 205-653-7

グレード＆純度 ≥95%

Synonyms

Monosodium N-choloyltaurinate | UNII-M6N3TH81NO | Taurocholic acid sodium salt | Taurocholate sodium | EINECS 205-653-7 | Sodium N-choloyltaurinate | Sodium taurocholate hydrate | Taurine, N-choloyl-, monosodium salt | Ethanesulfonic acid, 2-(((3alpha,5be

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

概要

A detergent useful for the solubilization of lipids and membrane-bound proteins.

仕様

同義語

Monosodium N-choloyltaurinate | UNII-M6N3TH81NO | Taurocholic acid sodium salt | Taurocholate sodium | EINECS 205-653-7 | Sodium N-choloyltaurinate | Sodium taurocholate hydrate | Taurine, N-choloyl-, monosodium salt | Ethanesulfonic acid, 2-(((3alpha,5be

仕様と純度

≥95%

生化学的・生理学的メカニズム

Non-sulfated bile salt, physiological transport substrate for the bile salt export pump/sister of Pgp (BSEP/spgp), Na(+)/taurocholate cotransporter (NTCP) and MRP3 into the hepatic carnalicular.

保管条件

Room temperature,Argon charged,Desiccated

入荷

Normal

アクションタイプ

AGONIST

純度

≥95%

名前と識別子

パブケム・シド

504769525

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504769525

カノニカル・スマイル

CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]

IUPAC Name

sodium;2-[[(4R)-4-[(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]pentanoyl]amino]ethanesulfonate

InChIKey

JAJWGJBVLPIOOH-IZYKLYLVSA-M

INCHI

1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1

異性体SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]

WGKドイツ

3

代替CAS番号

345909-26-4

分子量

537.68

Beilstein

3901620

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Taurinated bile acids and derivatives
• Alternative Parents: Trihydroxy bile acids, alcohols and derivatives 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids N-acyl amines Sulfonyls Organosulfonic acids Alkanesulfonic acids Secondary carboxylic acid amides Secondary alcohols Cyclic alcohols and derivatives Polyols Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic sodium salts Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Taurinated bile acid - Trihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - 7-hydroxysteroid - Fatty amide - N-acyl-amine - Fatty acyl - Cyclic alcohol - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carboxylic acid derivative - Polyol - Organic alkali metal salt - Alcohol - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Organic sodium salt - Organic salt - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.
• External Descriptors: bile salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

SLC16A1 Tchem Monocarboxylate transporter 1 (146 Activities)

Discover Target: SLC16A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC22A1 Tchem Solute carrier family 22 member 1 (646 Activities)

Discover Target: SLC22A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Water solubility:> 250 g/l 20 °C
• 感度: Hygroscopic
• 比旋光度［α］: 23 ° (C=3, H2O)
• 分子量: 537.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 537.274 Da
• Monoisotopic Mass: 537.274 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 897.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place, desiccated, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 145-42-6, the molecular formula is C26H44NNaO7S, and the molecular weight is 537.68 g/mol. InChIKey JAJWGJBVLPIOOH-IZYKLYLVSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.