Metabolite Retinol
- Name
- Retinol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 286.4516
Monoisotopic: 286.229665582 - Chemical Formula
- C20H30O
- InChI Key
- FPIPGXGPPPQFEQ-OVSJKPMPSA-N
- InChI
- InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
- IUPAC Name
- (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol
- SMILES
- C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
- Reactions
- Beta carotene Retinol
- Retinol retinoic acid
- Beta carotene Retinol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.6109289 predictedDarkChem Lite v0.1.0 [M-H]- 203.0449289 predictedDarkChem Lite v0.1.0 [M-H]- 202.5888289 predictedDarkChem Lite v0.1.0 [M-H]- 202.3235289 predictedDarkChem Lite v0.1.0 [M-H]- 185.7355 predictedDeepCCS 1.0 (2019) [M-H]- 202.6109289 predictedDarkChem Lite v0.1.0 [M-H]- 203.0449289 predictedDarkChem Lite v0.1.0 [M-H]- 202.5888289 predictedDarkChem Lite v0.1.0 [M-H]- 202.3235289 predictedDarkChem Lite v0.1.0 [M-H]- 185.7355 predictedDeepCCS 1.0 (2019) [M+H]+ 204.7211289 predictedDarkChem Lite v0.1.0 [M+H]+ 204.0586289 predictedDarkChem Lite v0.1.0 [M+H]+ 203.5388289 predictedDarkChem Lite v0.1.0 [M+H]+ 203.3750289 predictedDarkChem Lite v0.1.0 [M+H]+ 188.0935 predictedDeepCCS 1.0 (2019) [M+H]+ 204.7211289 predictedDarkChem Lite v0.1.0 [M+H]+ 204.0586289 predictedDarkChem Lite v0.1.0 [M+H]+ 203.5388289 predictedDarkChem Lite v0.1.0 [M+H]+ 203.3750289 predictedDarkChem Lite v0.1.0 [M+H]+ 188.0935 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.4290289 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.3937289 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.1978289 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.2812289 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.8832 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.4290289 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.3937289 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.1978289 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.2812289 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.8832 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000305
- KEGG Compound
- C17276
- ChemSpider
- 393012
- BindingDB
- 50092056
- ChEBI
- 17336
- ChEMBL
- CHEMBL986
- ZINC
- ZINC000003831417
- PharmGKB
- PA451884
- PDBe Ligand
- RTL
- Wikipedia
- Retinol
- Predicted Properties
Property Value Source Water Solubility 0.00758 mg/mL ALOGPS logP 6.38 ALOGPS logP 4.69 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 16.44 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 97.92 m3·mol-1 Chemaxon Polarizability 36.54 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon