石胆酸

Description

lithocholic acid · CAS 434-13-9 · C24H40O3. UNII 5QU0I8393U. Melting Point: 363 to 367 °F (NTP, 1992); Melting Point: 184-186 °C; Melting Point: 186 °C.

Identification

CAS Registry Number	434-13-9
PubChem CID	9903
Molecular formula	C24H40O3
IUPAC name	(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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
UNII (FDA)	5QU0I8393U

Computed Descriptors

Molecular Weight	376.6
XLogP3	6.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	376.29774513
Monoisotopic Mass	376.29774513
Topological Polar Surface Area	57.5
Heavy Atom Count	27
Formal Charge	0

Physical & Chemical Properties

Melting Point	363 to 367 °F (NTP, 1992)
Melting Point	184-186 °C
Melting Point	186 °C
Solubility	In water, 0.38 mg/l at 25 °C.
Solubility	0.000377 mg/mL
Collision Cross Section	201.4 Ų [M-H]-

Physical description & handling notes

• Hexagonal leaflets (from alcohols) or prisms (from acetic acid) or white powder. (NTP, 1992)
• Solid
• HEXAGONAL LEAFLETS FROM ALC, PRISMS FROM ACETIC ACID
• less than 1 mg/mL at 67.5 °F (NTP, 1992)
• FREELY SOL IN HOT ALC; MORE SOL IN BENZENE THAN DESOXYCHOLIC ACID; INSOL IN PETROLEUM ETHER, GASOLINE, WATER; SLIGHTLY SOL IN GLACIAL ACETIC ACID (ABOUT 0.2 G IN 3 ML); MORE SOL IN ETHER THAN CHOLIC OR DESOXYCHOLIC ACID; SOL IN ABOUT 10 TIMES ITS WT OF ETHYL ACETATE
• SPECIFIC OPTICAL ROTATION: +33.7 DEG @ 20 °C/D (ABS ETHANOL, 1.5%); +23.3 DEG @ 19 °C/D; +32.1 DEG @ 20 °C/D

Regulatory Status

GHS notification summary	42.9% (3 / 7)

GHS Hazard Classification

GHS notification summary	42.9% (3 / 7)
Reported hazard statements	H315 (57.1%), H319 (57.1%), H335 (42.9%)

Documented Uses

• EXTRACTION FROM OX BILE (IN SALT FORM); FROM DEOXYCHOLIC ACID OR CHOLIC ACID
• FROM CHOLIC OR DESOXYCHOLIC ACID.
• (1977) NOT PRODUCED COMMERCIALLY IN US
• (1979) NOT PRODUCED COMMERCIALLY IN US
• ...CHOLIC ACIDS REPRESENTED IN BILE...CHOLIC, DESOXYCHOLIC, & LITHOCHOLIC. ... FREE BILE ACIDS...COMBINE WITH FATTY ACIDS IN VARYING PROP...BY MEANS OF SECONDARY VALENCE FORCES TO FORM CHOLEIC ACIDS. LATTER ARE RESPONSIBLE FOR EMULSIFYING, DISPERSING, &...PROMOTING ABSORPTION OF FATS, CHOLESTEROL, & OIL-SOL VITAMINS.
• FOUND IN OX BILE, HUMAN BILE, RABBIT BILE, & IN OX & PIG GALLSTONES.

Synonyms

LITHOCHOLIC ACID; 434-13-9; 3alpha-Hydroxy-5beta-cholan-24-oic acid; 3alpha-Hydroxy-5beta-cholanic acid; 3alpha-Hydroxycholanic acid; 3-alpha-Hydroxycholanic acid; 3alpha-Hydroxy-5beta-cholanate; NCI-C03861; 3alpha-Hydroxy-5beta-cholanoic acid; DTXSID6020779; 5-beta-Cholanic acid, 3-alpha-hydroxy-; 5beta-Cholan-24-oic acid, 3alpha-hydroxy-; 17-beta-(1-Methyl-3-carboxypropyl)ethiocholan-3-alpha-ol; Cholan-24-oic acid, 3-hydroxy-, (3alpha,5beta)-; 17beta-(1-Methyl-3-carboxypropyl)etiocholan-3alpha-ol; 5QU0I8393U

Frequently Asked Questions

What are the CAS number and molecular formula of lithocholic acid?

CAS 434-13-9; molecular formula C24H40O3; molecular weight — g/mol.

What other names is lithocholic acid known by?

LITHOCHOLIC ACID, 434-13-9, 3alpha-Hydroxy-5beta-cholan-24-oic acid, 3alpha-Hydroxy-5beta-cholanic acid, 3alpha-Hydroxycholanic acid, 3-alpha-Hydroxycholanic acid.

Is lithocholic acid classified as hazardous?

42.9% of GHS notifications report no hazard classification (3 of 7).

What are the key physical properties of lithocholic acid?

Melting Point: 363 to 367 °F (NTP, 1992); Melting Point: 184-186 °C; Melting Point: 186 °C; Solubility: In water, 0.38 mg/l at 25 °C..

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.