83-44-3
Product Name:
Deoxycholic acid
Formula:
C24H40O4
Synonyms:
3α,12α-Dihydroxy-5β-cholanic acid;7-Deoxycholic acid;Deoxycholic acid;Desoxycholic acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid; [Merck Index] White powder; [MSDSonline] |
|---|---|
| Color/Form | CRYSTALS FROM ALC |
| Melting Point | 177 °C |
| Solubility | 43.6 mg/L (at 20 °C) |
| LogP | 3.5 |
| LogS | -3.95 |
| Optical Rotation | SPECIFIC OPTICAL ROTATION: +55 DEG (ALCOHOL) @ 20 °C/D |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Dissociation Constants | pK= 6.58 |
| Collision Cross Section | 200.7 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Chemical Classes | Other Classes -> Organic Acids |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral |
COMPUTED DESCRIPTORS
| Molecular Weight | 392.6 g/mol |
|---|---|
| XLogP3 | 4.9 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 392.29265975 g/mol |
| Monoisotopic Mass | 392.29265975 g/mol |
| Topological Polar Surface Area | 77.8 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 605 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 10 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Deoxycholic acid is a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a deoxycholate.