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(3alpha,5beta,7alpha,12alpha)-3,7,12-Tris(formyloxy)cholan-24-oic acid, also known as Tri-O-formylcholic Acid, is a chemical compound derived from cholic acid, a bile acid naturally produced in the liver. (3alpha,5beta,7alpha,12alpha)-3,7,12-Tris(formyloxy)cholan-24-oic acid is characterized by the presence of three formyloxy groups at the 3rd, 7th, and 12th positions of the cholestane skeleton. It plays a crucial role in the synthesis of various labelled analogues and precursors of bile acids, which are essential for the digestion and absorption of dietary fats.

2097-89-4

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2097-89-4 Usage

Uses

Used in Pharmaceutical Industry:
(3alpha,5beta,7alpha,12alpha)-3,7,12-Tris(formyloxy)cholan-24-oic acid is used as an intermediate in the synthesis of 3α,7α,12α-Trihydroxycoprostanic Acid-d3 (T795157), a labelled analogue of 3α,7α,12α-Trihydroxycoprostanic Acid (T795155). This labelled analogue serves as a precursor for the synthesis of Cholic Acid (C432600), which is vital for the production of bile acids in the liver.
Used in Diagnostic Applications:
In the field of diagnostics, (3alpha,5beta,7alpha,12alpha)-3,7,12-Tris(formyloxy)cholan-24-oic acid aids in the identification and study of Zellweger's syndrome, a rare genetic disorder characterized by abnormal mitochondrial structure and function. Patients with this syndrome exhibit impaired side chain oxidation of bile acids, leading to an accumulation of 3α,7α,12α-Trihydroxycoprostanic Acid. The use of (3alpha,5beta,7alpha,12alpha)-3,7,12-Tris(formyloxy)cholan-24-oic acid in diagnostic procedures helps in understanding the underlying mechanisms of the disease and contributes to the development of potential therapeutic strategies.
Used in Research and Development:
(3alpha,5beta,7alpha,12alpha)-3,7,12-Tris(formyloxy)cholan-24-oic acid is also utilized in research and development for the study of bile acid synthesis, metabolism, and their role in various physiological processes. (3alpha,5beta,7alpha,12alpha)-3,7,12-Tris(formyloxy)cholan-24-oic acid serves as a valuable tool for scientists to investigate the molecular mechanisms underlying the synthesis of bile acids and their impact on human health and disease.

Check Digit Verification of cas no

The CAS Registry Mumber 2097-89-4 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 2,0,9 and 7 respectively; the second part has 2 digits, 8 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 2097-89:
(6*2)+(5*0)+(4*9)+(3*7)+(2*8)+(1*9)=94
94 % 10 = 4
So 2097-89-4 is a valid CAS Registry Number.

2097-89-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name 3α,7α,12α-triformyloxy-5β-cholan-24-oic acid

1.2 Other means of identification

Product number -
Other names (3α,5β,7α,12α)-3,7,12-tris(formyloxy)cholan-24-oic acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:2097-89-4 SDS

2097-89-4Relevant academic research and scientific papers

Haemolytic activity of formyl- and acetyl-derivatives of bile acids and their gramine salts

Kozanecka-Okupnik, Weronika,Jasiewicz, Beata,Pospieszny, Tomasz,Matuszak, Monika,Mrówczyńska, Lucyna

, p. 50 - 56 (2017)

Bile acids (lithocholic: LCA, deoxycholic: DCA and cholic: CA) and their formyl- and acetyl-derivatives can be used as starting material in chemical synthesis of compounds with different biological activity strongly depended on their chemical structures. Our previous studies showed that biological activity of bile acids salts with gramine toward human erythrocytes was significantly different from the activity of bile acids alone. Moreover, gramine effectively modified the membrane perturbing activity of other steroids. As a continuation of our work, the haemolytic activity of formyl- and acetyl-substituet bile acids as well as their gramine salts was studied in vitro. The structures of new compounds were confirmed by spectral (NMR, FT-IR) analysis, mass spectrometry (ESI-MS) as well as PM5 semiempirical methods. The results shown that the haemolytic activity of formyl- and acetyl-LCA and DCA was significantly higher in comparison with their native forms at the whole concentration range. At high concentration, formyl derivative of CA was as effective as LCA and DCA derivatives whereas at lower concentration its haemolytic activity was at the level of original acid. The acetyl-CA was not active as membrane perturbing agents. Furthermore, gramine significantly decreased the membrane-perturbing activity of hydrophobic bile acids derivatives. The results obtained with the cellular system are in line with physicochemical calculation.

Structure and dynamics of a molecular hydrogel derived from a tripodal cholamide

Mukhopadhyay, Samrat,Maitra, Uday,Ira,Krishnamoorthy, Guruswamy,Schmidt, Judith,Talmon, Yeshayahu

, p. 15905 - 15914 (2004)

Tripodal cholamide 1 is a supergelator of aqueous fluids. A variety of physical techniques, including cryo-transmission electron microscopy (TEM), circular dichroism (CD), steady-state fluorescence, time-resolved fluorescence, and dynamic light-scattering, were employed to understand the structure and dynamics of the gel. Fluorescent probes [ANS (8-anilinonaphthalene-1-sulfonic acid) and pyrene] reported two critical aggregation concentrations (CAC 1 and CAC2) of 1 in predominantly aqueous media, with the minimum gel concentration (MGC) being close to CAC2. Fluorescence lifetime measurements with pyrene revealed ineffective quenching of pyrene fluorescence by oxygen, possibly caused by slower Brownian diffusion due to the enhanced viscosity in the gel phase. The study of the gelation kinetics by monitoring the ultrafast dynamics of ANS revealed a progressive increase in the aggregate size and the microviscosity of the aqueous pool encompassed by the self-assembled fibrillar network (SAFIN) during the gelation. The striking difference between microviscosity and bulk (macroscopic) viscosity of the gel is also discussed.

Synthesis and spectroscopic studies of new bile acid derivatives linked by a 1,2,3-triazole ring

Pospieszny, Tomasz,Ma?ecka, Izabela,Paryzek, Zdzis?aw

, p. 301 - 305 (2012)

A novel method for the synthesis of cholic acid derivatives has been developed using 'click chemistry'. Intermolecular 1,3-dipolar cycloaddition of the propargyl ester and azide groups of 3α-azidoacetoxy-7α, 12α-diformyloxy-5β-cholan-24-oate gave a new dimer and oligomer linked by a 1,2,3-triazole ring. The structures of the products were confirmed by spectral (1H NMR, 13C NMR, and FT-IR) analysis, mass spectrometry and PM5 semiempirical methods. Estimation of the pharmacotherapeutic potential has been accomplished for the synthesized compounds on the basis of Prediction of Activity Spectra for Substances (PASSs).

Synthesis and in vitro cholesterol dissolution by 23- and 24-phosphonobile acids

Babu, Ponnusamy,Maitra, Uday

, p. 681 - 689 (2005)

A new class of 23- and 24-phosphonobile acids have been synthesized from bile acid and their in vitro cholesterol-dissolving efficiency have been estimated. 24-Phosphonobile salts (PBSs) are slightly more efficient in solubilizing cholesterol than 23-PBSs and natural bile salts. The cholesterol solubilizing power is influenced by the structure of PBSs, and is considerably reduced with an increase in the bulk pH.

The preparation of bile acid amines and oxazolines. II. The synthesis of the amides and oxazolines of ursodeoxycholic acid, deoxycholic acid, hyodeoxycholic acid and cholic acid

Cohen,May,McSherry,Mosbach

, p. 701 - 711 (1982)

Bile acid amides and oxazolines were synthesized by a sequence of steps involving the reaction of the free bile acid with formic acid to yield the formyloxy derivative, preparation of the formyloxy acid chloride, condensation of the acid chloride with 2-amino-2-methyl-1-propanol to give the amide and, finally, cyclization of the amide with thionyl chloride to give the oxazoline. The oxazolines were characterized by physical constants, thin layer and gas-liquid chromatography and identified by elemental analysis and gas-liquid chromatography-mass spectrometry. Some of the bile acid oxazoline derivatives alter the activity of bacterial 7-dehydroxylases in vitro, and inhibit the growth of certain anaerobic bacteria in pure culture.

Recognition of a flavin analogue by novel bile acid-based receptors: Effects of hydrogen bonding and aromatic π-stacking interactions

Muwal, Pradeep Kumar,Chhatra, Rajesh Kumar,Das, Shubhajit,Pandey, Pramod S.

, p. 1263 - 1268 (2017)

Molecular recognition properties are reported for novel bile acid-based receptors that incorporate 2,6-diaminopyridine as a recognition unit. Apart from hydrogen-bonding interactions, the bile acid receptors exhibit significant aromatic π-stacking interactions with the aromatic fused ring of the flavin derivative. These studies provide rationalisation for the differences in binding behaviour of bile acid receptors having differing aromatic arm lengths towards a flavin analogue.

Perfluoroalkyl bile esters: A new class of efficient gelators of organic and aqueous-organic media

Banerjee, Supratim,Vidya,Savyasachi,Maitra, Uday

, p. 14693 - 14705 (2011)

A new class of fluorinated gelators derived from bile acids is reported. Perfluoroalkyl chains were attached to the bile acids through two different ester linkages and were synthesized following simple transformations. The gelation property of these deriv

A Scalable stereoselective synthesis of scymnol

Adhikari, Raju,Cundy, Darren J.,Francis, Craig L.,Gebara-Coghlan, Mariana,Krywult, Beata,Lubin, Carolyn,Simpson, Gregory W.,Yang, Qi

, p. 34 - 38 (2005)

A high-yielding, stereoselective synthesis of scymnol 1 has been carried out in five steps starting from commercially available cholic acid 2. The synthesis was designed with the aim of eventual large-scale processing. Triformyloxycholic acid chloride 4 was treated with the magnesium enolate of diethyl malonate to afford the β-keto diester, diethyl 3α,7α, 12α-triformyloxy-24-oxo-5β-cholestane-26,27-dioate 5. The key step in the synthesis was the stereoselective hydroganation of β-keto diester 5 to give the corresponding β-hydroxy diester 6 using a BINAP nithenium(n) catalyst. Subsequent reduction of the diester moiety and deprotection of the hydroxyl groups afforded scymnol 1.

Azobenzene-bridged bile acid dimers: An interesting class of conjugates with conformation-controlled bioactivity

Li, Weina,Li, Yan,Yin, Xianpeng,Liang, Yun,Li, Jian,Wang, Chen,Lan, Yue,Wang, Hui,Ju, Yong,Li, Guangtao

supporting information, p. 2539 - 2543 (2016/05/24)

The synergetic combination of the distinct properties of azobenzene and bile acid could afford stable tweezer-like conformation with tunable hydrophilic and hydrophobic channels, thus increasing their antimicrobial activity toward both Gram-positive and Gram-negative bacteria, which can be conveniently switched off when the conformation turn back to the extended state.

Synthesis, characterization and biological activity of hydroxyl- bisphosphonic analogs of bile acids

Bortolini, Olga,Fantin, Giancarlo,Fogagnolo, Marco,Rossetti, Stefano,Maiuolo, Loredana,Di Pompo, Gemma,Avnet, Sofia,Granchi, Donatella

scheme or table, p. 221 - 229 (2012/07/28)

Bisphosphonates (BPs) are now the most widely used drugs for diseases associated with increased bone resorption, such as osteoporosis, and tumor bone diseases. A significant drawback of the BPs is their poor oral absorption that is enhanced by the presence of bile acid substituents in the bisphosphonate framework, with no toxic effects. A straightforward synthesis of bile acid-containing hydroxy-bisphosphonates and a full characterization of these pharmaceutically important molecules, including an evaluation of affinity and the mechanism of binding to hydroxyapatite, is presented. The biological activity of bile acid-containing bisphosphonate salts was determined using the neutral-red assay on the L929 cell line and primary cultures of osteoclasts. The bioactivity of the new compounds was found superior than bisphosphonates of established activity.

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