Metabolite 18-Hydroxyretinoic acid
- Name
- 18-Hydroxyretinoic acid
- Description
- Not Available
- Structure
- Synonyms
- 18-Hydroxy-retinoic acid / 18-OH-RA
- UNII
- REU22CK3HJ
- CAS number
- 63531-93-1
- Weight
- Average: 316.4345
Monoisotopic: 316.203844762 - Chemical Formula
- C20H28O3
- InChI Key
- XSJOIRFEYHJNAW-FCKHSPHMSA-N
- InChI
- InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+
- IUPAC Name
- (2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
- SMILES
- C\C(\C=C\C1=C(CO)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O
- Reactions
- Tretinoin 18-Hydroxyretinoic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.8796583 predictedDarkChem Lite v0.1.0 [M-H]- 209.2706583 predictedDarkChem Lite v0.1.0 [M-H]- 192.95518 predictedDeepCCS 1.0 (2019) [M+H]+ 209.6717583 predictedDarkChem Lite v0.1.0 [M+H]+ 210.6075583 predictedDarkChem Lite v0.1.0 [M+H]+ 195.31319 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.8763583 predictedDarkChem Lite v0.1.0 [M+Na]+ 209.6591583 predictedDarkChem Lite v0.1.0 [M+Na]+ 202.58131 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0012452
- KEGG Compound
- C16679
- ChemSpider
- 5005673
- ChEBI
- 80657
- ZINC
- ZINC000030731379
- Predicted Properties
Property Value Source Water Solubility 0.00849 mg/mL ALOGPS logP 4.79 ALOGPS logP 3.73 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 4.76 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 99.57 m3·mol-1 Chemaxon Polarizability 37.47 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