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

CAS: 345909-26-4 Cat. No.: T134625 분자식: C₂₆H₄₄NNaO₇S · xH₂O 분자량: 537.68 (anhydrous basis) Beilstein Registry Number: 3901620 EC 번호: 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

동의어

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

사양 및 순도

Moligand™, ≥97%(HPLC)

생화학 및 생리적 메커니즘

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.

보관 조건

Argon charged,Room temperature

배송

Normal

등급

Moligand™

순수함

≥97%(HPLC)

이름과 식별자

Pubchem Sid

508814675

정식 스마일

[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

이성체 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.O.[Na+]

WGK 독일

3

대체 CAS

145-42-6

분자량

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
    • 분류 Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

관련 대상(인간)

HepG2 (196354 Activities)

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: H2O: 50 mg/mL, clear
• 감도: Moisture sensitive
• 특정 회전[α]: [α]20/D +23±1°, c = 3% in H2O (dry matter)
• 분자량: 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