Ácido alocólico - ≥98% , CAS No.2464-18-8

CAS: 2464-18-8 Cat. No.: A336073 Peso molecular: 408.56

GRADE & PURITY ≥98%

Synonyms

AC-33240 | 3-alpha,7-alpha,12-alpha-Trihydroxy-5-alpha-cholanoic Acid | 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid | SCHEMBL288659 | Q27155245 | 3a,7a,12a-trihydroxy-5a-cholanoic acid | CAA87663 | 5a-Cholate | HY-125934 | MS-27027 | A858315 |

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

El ácido alocólico es un ácido biliar esteroide presente en los animales. El ácido alocólico también se describe como ácido 5α-cólico, que se diferencia del ácido cólico por un estereocentro invertido en la posición 5 del núcleo esteroide. Se ha observado que el compuesto inhibe el transporte de TCA dependiente de ATP a través de vesículas de la membrana plasmática de células Sf9 que expresan la bomba de exportación de sales biliares de rata o ratón.

Specifications

Sinónimos

AC-33240 | 3-alpha, 7-alpha, 12-alpha-Trihydroxy-5-alpha-cholanoic Acid | 3alpha, 7alpha, 12alpha-Trihydroxy-5alpha-cholanoic acid | SCHEMBL288659 | Q27155245 | 3a, 7a, 12a-trihydroxy-5a-cholanoic acid | CAA87663 | 5a-Cholate | HY-125934 | MS-27027 | A858315 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504757491
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757491
• Sonrisas canónicas: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
• IUPAC Name: (4R)-4-[(3R,5R,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]pentanoic acid
• InChIKey: BHQCQFFYRZLCQQ-PGHAKIONSA-N
• INCHI: 1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
• Isómeros SMILES: C[C@H](CCC(=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
• Peso molecular: 408.56
• Reaxy-Rn: 2822005
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2822005&ln=

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 Trihydroxy 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: Trihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 7-hydroxysteroids 3-alpha-hydroxysteroids 12-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Polyols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Trihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - 7-hydroxysteroid - 3-alpha-hydroxysteroid - Hydroxysteroid - Cyclic alcohol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Polyol - Monocarboxylic acid or derivatives - Organic oxide - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
• 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 Methanol
• Punto de fusión (°C): 238-240° C
• Peso molecular: 408.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 408.288 Da
• Monoisotopic Mass: 408.288 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 637.000
• 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: 1