Metabolite 6-Hydroxymelatonin sulfate
- Name
- 6-Hydroxymelatonin sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- XS8Z7GXT5E
- CAS number
- Not Available
- Weight
- Average: 328.341
Monoisotopic: 328.072906944 - Chemical Formula
- C13H16N2O6S
- InChI Key
- QQEILXDLZRLTME-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)
- IUPAC Name
- N-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acid
- SMILES
- COC1=C(OS(O)(=O)=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]- 190.5167095 predictedDarkChem Lite v0.1.0 [M-H]- 187.8333095 predictedDarkChem Lite v0.1.0 [M-H]- 172.35237 predictedDeepCCS 1.0 (2019) [M+H]+ 189.3453095 predictedDarkChem Lite v0.1.0 [M+H]+ 187.4073095 predictedDarkChem Lite v0.1.0 [M+H]+ 174.71037 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.7500095 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.8003095 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.59807 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0041815
- ChemSpider
- 58606
- ChEBI
- 185936
- ZINC
- ZINC000002020212
- Predicted Properties
Property Value Source Water Solubility 0.0576 mg/mL ALOGPS logP 0.01 ALOGPS logP -0.2 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) -2.1 Chemaxon pKa (Strongest Basic) 3.96 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 121.21 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 78.77 m3·mol-1 Chemaxon Polarizability 31.86 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