Metabolite Lithocholic acid
- Name
- Lithocholic acid
- Description
- Not Available
- Structure
Structure for Lithocholic acid
- Synonyms
- Not Available
- UNII
- 5QU0I8393U
- CAS number
- Not Available
- Weight
- Average: 376.581
Monoisotopic: 376.297745148 - Chemical Formula
- C24H40O3
- InChI Key
- SMEROWZSTRWXGI-HVATVPOCSA-N
- InChI
- 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
- IUPAC Name
- (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
- SMILES
- [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0000761
- KEGG Compound
- C03990
- ChemSpider
- 9519
- BindingDB
- 50236238
- ChEBI
- 16325
- ChEMBL
- CHEMBL1478
- ZINC
- ZINC000003918156
- PDBe Ligand
- 4OA
- Wikipedia
- Lithocholic_acid
- Predicted Properties
Property Value Source Water Solubility 0.000505 mg/mL ALOGPS logP 4.38 ALOGPS logP 5.02 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 4.79 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 107.68 m3·mol-1 Chemaxon Polarizability 45.8 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon