Metabolite 7-oxo-lithocholic acid
- Name
- 7-oxo-lithocholic acid
- Description
- Not Available
- Structure
Structure for 7-oxo-lithocholic acid
- Synonyms
- Not Available
- UNII
- Y1357H1A28
- CAS number
- Not Available
- Weight
- Average: 390.564
Monoisotopic: 390.277009704 - Chemical Formula
- C24H38O4
- InChI Key
- DXOCDBGWDZAYRQ-AURDAFMXSA-N
- InChI
- InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
- IUPAC Name
- (4R)-4-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-4-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
- SMILES
- [H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 392247
- ChEBI
- 82679
- ChEMBL
- CHEMBL1254169
- ZINC
- ZINC000003914814
- Predicted Properties
Property Value Source Water Solubility 0.0132 mg/mL ALOGPS logP 3.52 ALOGPS logP 4.1 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 4.56 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 108.35 m3·mol-1 Chemaxon Polarizability 45.59 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon