Dehydrocholic acid - ≥98.5% , CAS No.81-23-2

CAS: 81-23-2 Cat. No.: D110334 分子式: C₂₄H₃₄O₅ 分子量: 402.52 Beilstein Registry Number: 3226734 EC番号: 201-335-7

GRADE & PURITY ≥98.5%

Synonyms

MLS000069501 | NSC8796 | NSC-8796 | 4-10-00-03478 (Beilstein Handbook Reference) | Drenobyl | HMS3712I08 | 3,12-Trioxo-5.beta.-cholanic acid | Acido deidrocolico | DEHYDROCHOLIC ACID [USP-RS] | NCGC00095777-01 | Prestwick_498 | Acidum dehydrocholicum | At

Storage

Room temperature

Shipped In

Normal

概要

Dehydrocholic acid was used to study the interaction of bile salts with copper ions in unbuffered systems.

Specifications

同義語

MLS000069501 | NSC8796 | NSC-8796 | 4-10-00-03478 (Beilstein Handbook Reference) | Drenobyl | HMS3712I08 | 3,12-Trioxo-5.beta.-cholanic acid | Acido deidrocolico | DEHYDROCHOLIC ACID [USP-RS] | NCGC00095777-01 | Prestwick_498 | Acidum dehydrocholicum | At

仕様と純度

≥98.5%

生化学的・生理学的メカニズム

Dehydrocholic acid is an oxidation product of cholic acid by chromic acid that is not present in physiological conditions. When used in animal experiments, it stimulates bile secretion

保管条件

Room temperature

入荷

Normal

純度

≥98.5%

製品の性質

• ALogP: 2.6

名前と識別子

• パブケム・シド: 488180129
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488180129
• カノニカル・スマイル: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
• IUPAC Name: (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• InChIKey: OHXPGWPVLFPUSM-KLRNGDHRSA-N
• INCHI: 1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
• 異性体SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
• WGKドイツ: 2
• RTECS: FZ2300000
• 分子量: 402.52
• Beilstein: 3226734
• Reaxy-Rn: 2711492
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2711492&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Bile acids, alcohols and derivatives
• Alternative Parents: 7-oxosteroids 3-oxo-5-beta-steroids Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bile acid, alcohol, or derivatives - 3-oxosteroid - 3-oxo-5-beta-steroid - 7-oxosteroid - Oxosteroid - 12-oxosteroid - Ketone - Cyclic ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.
• 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

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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作用メカニズム

化学的性質と物理的性質

• 比旋光度［α］: 30.5 ° (C=2, Dioxane)
• 融点（°C）: 237°C
• 分子量: 402.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 402.241 Da
• Monoisotopic Mass: 402.241 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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

参考文献

1. Lei Zhang, Xu Liu, Tenghui Jin, Jing Dong, Xiaodong Li, Youyi Zhang, Dongyang Liu.  (2024)  Isomers-oriented separation of forty-five plasma bile acids with liquid chromatography-tandem mass spectrometry.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38520985] [10.1016/j.chroma.2024.464827]

2. Qian Fang, Xiaoying Hou, Limei Fan, Yufei Deng, Xiaoxuan Li, Hongyun Zhang, Haiping Wang, Zhengqi Fu, Binlian Sun, Xiji Shu, Hongzhi Du, Yuchen Liu.  (2025)  Gut microbiota derived DCA enhances FOLFOX efficacy via Ugt1a6b mediated enterohepatic circulation in colon cancer.  PHARMACOLOGICAL RESEARCH,      [PMID:39894186] [10.1016/j.phrs.2025.107636]

よくある質問

What is the purity of this product?

This product is supplied at ≥98.5% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 81-23-2, the molecular formula is C24H34O5, and the molecular weight is 402.52 g/mol. InChIKey OHXPGWPVLFPUSM-KLRNGDHRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.