6-Oxolithocholic acid - Moligand™,≥95% , CAS No.2393-61-5

CAS: 2393-61-5 Cat. No.: B354834 Peso molecular: 390.56 Número EC: 636-626-1

GRADE & PURITY Moligand™, ≥95%

Synonyms

CHEBI:139133 | DTXSID60946753 | (3.ALPHA.,5.BETA.)-3-HYDROXY-6-OXOCHOLAN-24-OIC ACID | PD015566 | 5.BETA.-CHOLANIC ACID-3.ALPHA.-OL-6-ONE | (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahyd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

CHEBI:139133 | DTXSID60946753 | (3.ALPHA., 5.BETA.)-3-HYDROXY-6-OXOCHOLAN-24-OIC ACID | PD015566 | 5.BETA.-CHOLANIC ACID-3.ALPHA.-OL-6-ONE | (4R)-4-[(3R, 5R, 8S, 9S, 10R, 13R, 14S, 17R)-3-hydroxy-10, 13-dimethyl-6-oxo-1, 2, 3, 4, 5, 7, 8, 9, 11, 12, 14, 15, 16, 17-tetradecahyd

Especificaciones y pureza

Moligand™, ≥95%

Mecanismos bioquímicos y fisiológicos

6-Oxolithocholic acid is a bile acid metabolite derived from Lithocholic acid. 6-Oxolithocholic acid has high cytotoxicity and can induce apoptosis, especially in hepatocytes. 6-Oxolithocholic acid can participate in the regulation of bile acid metabolism

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C
• IUPAC Name: (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• InChIKey: JWZBXKZZDYMDCJ-IJPFKRJSSA-N
• INCHI: 1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1
• Isómeros SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C
• Peso molecular: 390.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Monohydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Monohydroxy bile acids, alcohols and derivatives
• Alternative Parents: 6-oxosteroids 3-alpha-hydroxysteroids Secondary alcohols Ketones Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Monohydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - Hydroxysteroid - 6-oxosteroid - 3-alpha-hydroxysteroid - Oxosteroid - Cyclic alcohol - Secondary alcohol - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Alcohol - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.
• External Descriptors: C24 bile acids, alcohols, and derivatives

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

Propiedades químicas y físicas

• Solubilidad: Soluble in water (partly miscible), methanol, acetone, and DMSO (30 mg/mL - clear, colorless solution).
• Índice de refracción: n20D1.54
• Punto de ebullición (°C): 545.9° C at 760 mmHg
• Punto de fusión (°C): 214.76° C (Predicted)
• Peso molecular: 390.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 390.277 Da
• Monoisotopic Mass: 390.277 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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: 1

Referencias

1. Songsong Tang, Chuanxiang Qin, Guoqiang Chen, Zhimin Bao, Xueni Hou.  (2018)  Synthesis and Dyeing Properties of Three Hemicyanine-Based Fluorescent Polymeric Dyes.  AATCC Journal of Research,      [PMID:] [10.14504/ajr.5.2.2]