Metabolite 6-Hydroxymelatonin
- Name
- 6-Hydroxymelatonin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- TV437T5077
- CAS number
- Not Available
- Weight
- Average: 248.2777
Monoisotopic: 248.116092388 - Chemical Formula
- C13H16N2O3
- InChI Key
- OMYMRCXOJJZYKE-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
- IUPAC Name
- N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
- SMILES
- COC1=C(O)C=C2NC=C(CCN=C(C)O)C2=C1
- Reactions
- Melatonin 6-Hydroxymelatonin
- 6-Hydroxymelatonin 6-Hydroxymelatonin sulfate
- 6-Hydroxymelatonin 6-Hydroxymelatonin glucuronide
- Melatonin 6-Hydroxymelatonin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.3053262 predictedDarkChem Lite v0.1.0 [M-H]- 162.0249262 predictedDarkChem Lite v0.1.0 [M-H]- 155.74706 predictedDeepCCS 1.0 (2019) [M+H]+ 169.7206262 predictedDarkChem Lite v0.1.0 [M+H]+ 162.3900262 predictedDarkChem Lite v0.1.0 [M+H]+ 158.10506 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.5262262 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.9090262 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.1982 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0004081
- KEGG Compound
- C05643
- ChemSpider
- 1794
- BindingDB
- 82509
- ChEBI
- 2198
- ChEMBL
- CHEMBL127421
- ZINC
- ZINC000000057344
- Wikipedia
- 6-Hydroxymelatonin
- Predicted Properties
Property Value Source Water Solubility 0.188 mg/mL ALOGPS logP 1.71 ALOGPS logP 0.84 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 9.29 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 74.35 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 68.26 m3·mol-1 Chemaxon Polarizability 26.65 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon