Showing Metabocard for 7-oxolithocholate (BASm0006597)
| Common Name | 7-oxolithocholate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C24H37O4 |
| Average Mass | 389.55700 |
| Monoisotopic Mass | 389.26973 |
| IUPAC Name | (4S)-4-[(1S,2S,5R,7S,10R,11S,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
| Traditional Name | (4s)-4-[(1s,2s,5r,7s,10r,11s,15r)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
| CAS Registry Number | Not Available |
| SMILES | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
| InChI Identifier | 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)/p-1/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 |
| InChI Key | DXOCDBGWDZAYRQ-AURDAFMXSA-M |
| CHEBI ID | CHEBI:78605 |
| MiMeDB ID | MMDBc0055625 |
| State | Expected Solid |
| Water Solubility | 1.32e-02 g/l |
| logP | 3.52 |
| logS | -4.47 |
| pKa (Strongest Acidic) | 4.56 |
| pKa (Strongest Basic) | -1.33 |
| Hydrogen Acceptor Count | 4 |
| Hydrogen Donor Count | 2 |
| Polar Surface Area | 74.6 Ų |
| Rotatable Bond Count | 4 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 108.35 m³·mol⁻¹ |
| Polarizability | 44.77 |