CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 190.3 Ų [M-H]- [CCS Type: DT, Method: single field calibrated] |
|---|
COMPUTED DESCRIPTORS
| Molecular Weight | 404.5 g/mol |
|---|---|
| XLogP3 | 3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 404.25627424 g/mol |
| Monoisotopic Mass | 404.25627424 g/mol |
| Topological Polar Surface Area | 91.7 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 716 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 9 |
| 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
7,12-dioxolithocholic acid is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3alpha-hydroxy steroid. It is functionally related to a lithocholic acid. It is a conjugate acid of a 7,12-dioxolithocholate.