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Substance Name: Lithocholic acid
RN: 434-13-9
UNII: 5QU0I8393U
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N

Note

  • A bile acid formed from chenodeoxycholate by bacterial action, usually conjugated with glycine or taurine. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as cholagogue and choleretic.

Molecular Formula

  • C24-H40-O3

Molecular Weight

  • 376.577
 

Classification Codes

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Names and Synonyms

Name of Substance

  • Lithocholic acid

MeSH Heading

  • Lithocholic acid

Synonyms

  • (3-alpha,5-beta)-3-Hydroxycholan-24-oic acid
  • 17-beta-(1-Methyl-3-carboxypropyl)ethiocholan-3-alpha-ol
  • 17beta-(1-Methyl-3-carboxypropyl)etiocholan-3alpha-ol
  • 3-alpha-Hydroxy-5-beta-cholanic acid
  • 3-alpha-Hydroxycholanic acid
  • 3-Hydroxycholan-24-oic acid
  • 3alpha-Hydroxy-5beta-cholan-24-oic acid
  • 3alpha-Hydroxy-5beta-cholanic acid
  • 3alpha-Hydroxycholanic acid
  • 4-10-00-00785 (Beilstein Handbook Reference)
  • 5-beta-Cholanic acid, 3-alpha-hydroxy-
  • 5beta-Cholan-24-oic acid, 3alpha-hydroxy-
  • BRN 3217757
  • CCRIS 363
  • Cholan-24-oic acid, 3-hydroxy-, (3alpha,5beta)-
  • EINECS 207-099-1
  • HSDB 4113
  • Lithocholic acid
  • NCI-C03861
  • NSC 657956
  • UNII-5QU0I8393U

Systematic Names

  • 5-beta-Cholan-24-oic acid, 3-alpha-hydroxy-
  • Cholan-24-oic acid, 3-hydroxy-, (3-alpha,5-beta)- (9CI)
  • Cholan-24-oic acid, 3-hydroxy-, (3alpha,5beta)-
  • Lithocholic acid

Superlist Name

  • Lithocholic acid

Registry Numbers

CAS Registry Number

  • 434-13-9

FDA UNII

  • 5QU0I8393U

System Generated Number

  • 0000434139

Structure Descriptors

InChI

1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

InChIKey

SMEROWZSTRWXGI-HVATVPOCSA-N

Smiles

C1[C@@]2([C@H](CC[C@H]2[C@@H]2CC[C@H]3[C@@](CC[C@H](O)C3)(C)[C@@H]2C1)[C@@H](CCC(=O)O)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 3900mg/kg (3900mg/kg)   Progress Report for Contract No. NIH-NCI-E-C-72-3252, Submitted to the National Cancer Institute by Litton Bionetics, Inc. Vol. NCI-E-C-72-3252, Pg. 1973,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 186 deg C   EXP
log P (octanol-water) 6.190 (none)   EST
Water Solubility 0.377 mg/L 20 EXP
Vapor Pressure 2.58E-11 mm Hg 25 EST
Henry's Law Constant 3.86E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.38E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.