Metabolite 13-cis-Retinoyl-beta-glucuronide
- Name
- 13-cis-Retinoyl-beta-glucuronide
- Description
- Not Available
- Structure
Structure for 13-cis-Retinoyl-beta-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- 78147-42-9
- Weight
- Average: 476.566
Monoisotopic: 476.241018119 - Chemical Formula
- C26H36O8
- InChI Key
- MTGFYEHKPMOVNE-PLEZPQHTSA-N
- InChI
- InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8-,16-14-/t20-,21-,22+,23-,25+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[(2Z,4E,6Z,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
- SMILES
- C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 4944143
- ZINC
- ZINC000033954626
- Predicted Properties
Property Value Source logP 3.3 Chemaxon pKa (Strongest Acidic) 3.39 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.52 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 130.09 m3·mol-1 Chemaxon Polarizability 51.95 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon