甘胆酸水合物

Description

glycocholic acid hydrate · CAS 475-31-0 · C26H43NO6. UNII G59NX3I3RT. Melting Point: 166.5; Melting Point: 170 °C; Solubility: 3.3.

Identification

CAS Registry Number	475-31-0
PubChem CID	10140
Molecular formula	C26H43NO6
IUPAC name	2-[[(4R)-4-[(3R,5S,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]pentanoyl]amino]acetic acid
UNII (FDA)	G59NX3I3RT

Computed Descriptors

Molecular Weight	465.6
XLogP3	2.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	465.30903809
Monoisotopic Mass	465.30903809
Topological Polar Surface Area	127
Heavy Atom Count	33
Formal Charge	0

Physical & Chemical Properties

Melting Point	166.5
Melting Point	170 °C
Solubility	3.3
Solubility	0.0033 mg/mL
LogP	1.65
Collision Cross Section	202.5 Ų [M+Na]+
Collision Cross Section	218.6 Ų [M-H]-
Collision Cross Section	202.2 Ų [M-H]-
Collision Cross Section	208.4 Ų [M+K]+
Collision Cross Section	199.7 Ų [M+H]+

Physical description & handling notes

• Dihydrate: Solid; [Sigma-Aldrich MSDS]
• Solid
• 201.7 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2047436]
• 201.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]
• 201.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: Bile Acids]
• 199.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]

Regulatory Status

Regulatory & Food Contact	FDA Substance added to food: PH CONTROL AGENT

GHS Hazard Classification

Reported hazard statements	H315 (100%), H319 (100%)

Documented Uses

• Main constituent of the bile of herbivorous animals; [Merck Index] Functions as a detergent to solubilize fats for absorption and is absorbed itself; [ChemIDplus] Used as a Ph control agent for foods; [FDA]
• Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic).
• Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties.
• Cerebrotendinous Xanthomatosis (CTX)
• Congenital Bile Acid Synthesis Defect Type II
• Congenital Bile Acid Synthesis Defect Type III

Synonyms

Glycocholic acid; 475-31-0; Cholylglycine; N-Choloylglycine; DTXSID2047436; G59NX3I3RT; DTXCID0027436; CHEBI:17687; Glycine, N-((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)-; N-(3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholan-24-oyl)-glycine; N-((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)glycine; N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine; Glycine, N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]-; RefChem:389020; 207-494-9; glycocholate

Frequently Asked Questions

What are the CAS number and molecular formula of glycocholic acid hydrate?

CAS 475-31-0; molecular formula C26H43NO6; molecular weight — g/mol.

What other names is glycocholic acid hydrate known by?

Glycocholic acid, 475-31-0, Cholylglycine, N-Choloylglycine, DTXSID2047436, G59NX3I3RT.

What is the regulatory status of glycocholic acid hydrate?

Documented regulatory listings: FDA Substance added to food: PH CONTROL AGENT.

Is glycocholic acid hydrate classified as hazardous?

Hazard statements reported: H315, H319.

What are the key physical properties of glycocholic acid hydrate?

Melting Point: 166.5; Melting Point: 170 °C; Solubility: 3.3; Solubility: 0.0033 mg/mL.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.