Deoxycholic acid-d4 - ≥98 atom%,≥98% , CAS No.112076-61-6

CAS: 112076-61-6 Cat. No.: D647266 Summenformel: C₂₄H₃₆D₄O₄ Molekulargewicht: 396.6 EG-Nummer: 693-876-4

GRADE & PURITY ≥98 atom%,≥98%

Synonyms

SCHEMBL1332499 | Deoxycholic Acid-d4 | Deoxycholic-2,2,4,4-D4 acid | CHEBI:192782 | (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]p

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Deoxycholic acid-d 4 is the deuterium labeled Deoxycholic acid. Deoxycholic acid is specifically responsible for activating the G protein-coupled bile acid receptor TGR5 that stimulates brown adipose tissue (BAT) thermogenic activity.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyme

SCHEMBL1332499 | Deoxycholic Acid-d4 | Deoxycholic-2,2,4,4-D4 acid | CHEBI:192782 | (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]p

Spezifikationen & Reinheit

≥98 atom%,≥98%

Biochemische und physiologische Mechanismen

Deoxycholic acid-d 4 is the deuterium labeled Deoxycholic acid. Deoxycholic acid is specifically responsible for activating the G protein-coupled bile acid receptor TGR5 that stimulates brown adipose tissue (BAT) thermogenic activity.

Storage

Protected from light,Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

ACTIVATOR

Reinheit

≥98 atom%,≥98%

Namen und Kennungen

• Pubchem Sid: 528775029
• Kanonisches Lächeln: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
• IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• InChIKey: KXGVEGMKQFWNSR-FCSCGBJGSA-N
• INCHI: 1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/i10D2,12D2
• Isomere SMILES: [2H]C1(C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C([C@@H]1O)([2H])[2H])C)[2H]
• Alternative CAS-Nummer: 83-44-3（ Unlabeled）
• Molekulargewicht: 396.6
• Reaxy-Rn: 3038239
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3038239&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Ebene5 Hydroxy bile acids, alcohols and derivatives
          • Ebene6 Dihydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Dihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 3-alpha-hydroxysteroids 12-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Dihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 3-alpha-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - Cyclic alcohol - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive;；Moisture sensitive
• Schmelzpunkt (°C): 171-174℃
• Molekulargewicht: 396.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 396.318 Da
• Monoisotopic Mass: 396.318 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 605.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 10
• 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

Referenzen

1. Hongbo Zhu, Hang Li, Yinong Shi, Jinhui Liu, Hua Zhi, Xuelu Zhao, Zhiwen Wang, Fumin Ping.  (2026)  Ginsenoside Rb1-Engineered Nanocomposite Hydrogel Promotes Pressure Injury Repair through SIRT1-AMPK-Mediated Ferroptosis Inhibition and Angiogenesis Activation.  Journal of Ginseng Research,      [PMID:] [10.1016/j.jgr.2026.100987]