Showing Metabocard for 13-cis-retinoate (BASm0011522)
| Common Name | 13-cis-retinoate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C20H27O2 |
| Average Mass | 299.43500 |
| Monoisotopic Mass | 299.20165 |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Traditional Name | Retinoyl glucuronide |
| CAS Registry Number | 4759-48-2 |
| SMILES | CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)[O-])C(C)(C)CCC1 |
| InChI Identifier | InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- |
| InChI Key | SHGAZHPCJJPHSC-XFYACQKRSA-M |
| CHEBI ID | CHEBI:169952 |
| HMDB ID | HMDB0006219 |
| MiMeDB ID | MMDBc0048080 |
| State | Expected Solid |
| Water Solubility | 4.63e-02 g/l |
| logP | 3.57 |
| logS | -4.01 |
| pKa (Strongest Acidic) | 3.39 |
| pKa (Strongest Basic) | -3.69 |
| Hydrogen Acceptor Count | 7 |
| Hydrogen Donor Count | 4 |
| Polar Surface Area | 133.52 Ų |
| Rotatable Bond Count | 8 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 130.09 m³·mol⁻¹ |
| Polarizability | 51.85 |