Showing Metabocard for isolithocholate (BASm0007679)
| Common Name | Isolithocholate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C24H39O3 |
| Average Mass | 375.57400 |
| Monoisotopic Mass | 375.29047 |
| IUPAC Name | (4R)-4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
| Traditional Name | (4r)-4-[(1s,2s,5s,7r,10r,11s,14r,15r)-5-hydroxy-2,15-dimethyltetracyclo[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]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
| InChI Identifier | 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)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 |
| InChI Key | SMEROWZSTRWXGI-WFVDQZAMSA-M |
| CHEBI ID | CHEBI:87728 |
| MiMeDB ID | MMDBc0056046 |
| State | Expected Solid |
| Water Solubility | 5.05e-04 g/l |
| logP | 4.38 |
| logS | -5.87 |
| pKa (Strongest Acidic) | 4.79 |
| pKa (Strongest Basic) | -1.36 |
| Hydrogen Acceptor Count | 3 |
| Hydrogen Donor Count | 2 |
| Polar Surface Area | 57.53 Ų |
| Rotatable Bond Count | 4 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 107.68 m³·mol⁻¹ |
| Polarizability | 45.49 |