Sodium taurocholate hydrate - Moligand™, ≥97%(HPLC) , CAS No.345909-26-4

CAS: 345909-26-4 Cat. No.: T134625 Fórmula: C₂₆H₄₄NNaO₇S · xH₂O Peso molecular: 537.68 (anhydrous basis) Beilstein Registry Number: 3901620 Número CE: 804-788-4

GRADE & PURITY Moligand™, ≥97%(HPLC)

Synonyms

Taurocholic acid sodium salt hydrate | WOX5F63THK | Sodium taurocholate hydrate | MLS002153446 | Sodium taurocholate dihydrate | sodium taurocholate monohydrate | Taurocholic Acid sodium hydrate | 2-[(3α,7α,12α-Trihydroxy-24-oxo-5β-cholan-24-yl)amino]etha

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Taurocholic acid sodium salt hydrate | WOX5F63THK | Sodium taurocholate hydrate | MLS002153446 | Sodium taurocholate dihydrate | sodium taurocholate monohydrate | Taurocholic Acid sodium hydrate | 2-[(3α,7α,12α-Trihydroxy-24-oxo-5β-cholan-24-yl)amino]etha

Especificações e pureza

Moligand™, ≥97%(HPLC)

Mecanismos bioquímicos e fisiológicos

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.

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Grau

Moligand™

Pureza

≥97%(HPLC)

Nomes e identificadores

• Pubchem Sid: 508814675
• Sorrisos canónicos: [Na+].[H]O[H].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@H](CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O
• 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;hydrate
• InChIKey: RDAJAQDLEFHVNR-NEMAEHQESA-M
• INCHI: 1S/C26H45NO7S.Na.H2O/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);;1H2/q;+1;/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1
• SMILES isoméricas: 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.O.[Na+]
• WGK Alemanha: 3
• CAS alternativo: 145-42-6
• Peso molecular: 537.68 (anhydrous basis)
• Beilstein: 3901620
• Reaxy-Rn: 35581357
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35581357&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrição: 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: Not available

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

Alvos associados (humanos)

HepG2 (196354 Activities)

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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Alvos associados (não humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Plasmodium falciparum (966862 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: H2O: 50 mg/mL, clear
• Sensibilidade: Moisture sensitive
• Rotação específica [α]: [α]20/D +23±1°, c = 3% in H2O (dry matter)
• Peso molecular: 555.700 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 555.284 Da
• Monoisotopic Mass: 555.284 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 37
• 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: 3

XLogP3