Metabolite Retinotaurine
- Name
- Retinotaurine
- Description
- Not Available
- Structure
Structure for Retinotaurine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- 81957-68-8
- Weight
- Average: 427.56
Monoisotopic: 427.202858961 - Chemical Formula
- C21H33NO6S
- InChI Key
- BOVLETMKONPOKL-PVLPBTDDSA-N
- InChI
- InChI=1S/C21H33NO6S/c1-15(6-5-7-16(2)20(25)22-12-13-29(26,27)28)8-9-18-17(3)19(24)10-11-21(18,4)14-23/h6,8-9,16,23H,5,7,10-14H2,1-4H3,(H,22,25)(H,26,27,28)/b9-8+,15-6+
- IUPAC Name
- 2-[(5E,7E)-8-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohex-1-en-1-yl]-2,6-dimethylocta-5,7-dienamido]ethane-1-sulfonic acid
- SMILES
- CC(CC\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)CO)C(=O)NCCS(O)(=O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 4944002
- Predicted Properties
Property Value Source logP 0.83 Chemaxon pKa (Strongest Acidic) -0.53 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 120.77 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 115.15 m3·mol-1 Chemaxon Polarizability 46.2 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon