Metabolite 4-Hydroxyretinoic acid
- Name
- 4-Hydroxyretinoic acid
- Description
- Not Available
- Structure
- Synonyms
- 4-Hydroxy-retinoic acid / 4-OH-RA
- UNII
- GT84HX78DR
- CAS number
- 66592-72-1
- Weight
- Average: 316.4345
Monoisotopic: 316.203844762 - Chemical Formula
- C20H28O3
- InChI Key
- KGUMXGDKXYTTEY-FRCNGJHJSA-N
- InChI
- InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
- IUPAC Name
- (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
- SMILES
- C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O
- Reactions
- Tretinoin 4-Hydroxyretinoic acid
- 4-Hydroxyretinoic acid 4-Oxoretinoic acid
- 4-Oxoretinoic acid 4-Oxoretinoic acid glucuronide
- 4-Hydroxyretinoic acid 4-Oxoretinoic acid
- Tretinoin 4-Hydroxyretinoic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.6771583 predictedDarkChem Lite v0.1.0 [M-H]- 208.6771583 predictedDarkChem Lite v0.1.0 [M-H]- 191.16504 predictedDeepCCS 1.0 (2019) [M-H]- 191.16504 predictedDeepCCS 1.0 (2019) [M+H]+ 208.0883583 predictedDarkChem Lite v0.1.0 [M+H]+ 208.0883583 predictedDarkChem Lite v0.1.0 [M+H]+ 193.52306 predictedDeepCCS 1.0 (2019) [M+H]+ 193.52306 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.5620583 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.5620583 predictedDarkChem Lite v0.1.0 [M+Na]+ 200.59703 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.59703 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0006254
- KEGG Compound
- C16677
- ChemSpider
- 4943093
- ChEBI
- 63795
- ChEMBL
- CHEMBL1329343
- Predicted Properties
Property Value Source Water Solubility 0.00901 mg/mL ALOGPS logP 5.04 ALOGPS logP 3.78 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 4.76 Chemaxon pKa (Strongest Basic) -1.4 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 5 Chemaxon Refractivity 99.31 m3·mol-1 Chemaxon Polarizability 37.33 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