Metabolite N-Acetyl-5-hydroxytryptamine sulfate
- Name
- N-Acetyl-5-hydroxytryptamine sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6H27MNZ6FP
- CAS number
- Not Available
- Weight
- Average: 298.315
Monoisotopic: 298.062342258 - Chemical Formula
- C12H14N2O5S
- InChI Key
- UCAJZNVFRVLULS-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)
- IUPAC Name
- [3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid
- SMILES
- CC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C2
- Reactions
- Melatonin N-Acetyl-5-hydroxytryptamine
- N-Acetyl-5-hydroxytryptamine N-Acetyl-5-hydroxytryptamine sulfate
- N-Acetyl-5-hydroxytryptamine N-Acetyl-5-hydroxytryptamine glucuronide
- Melatonin N-Acetyl-5-hydroxytryptamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.5973343 predictedDarkChem Lite v0.1.0 [M-H]- 174.2042343 predictedDarkChem Lite v0.1.0 [M-H]- 161.54265 predictedDeepCCS 1.0 (2019) [M+H]+ 176.4658343 predictedDarkChem Lite v0.1.0 [M+H]+ 174.3754343 predictedDarkChem Lite v0.1.0 [M+H]+ 163.90065 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.0018343 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.3140343 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.99379 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060834
- ChemSpider
- 28712178
- ChEMBL
- CHEMBL4442415
- Predicted Properties
Property Value Source Water Solubility 0.0484 mg/mL ALOGPS logP -0.62 ALOGPS logP -1.1 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) -1.9 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 108.49 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 71.79 m3·mol-1 Chemaxon Polarizability 28.64 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon