Metabolite N-Acetyl-5-hydroxytryptamine
- Name
- N-Acetyl-5-hydroxytryptamine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 218.2518
Monoisotopic: 218.105527702 - Chemical Formula
- C12H14N2O2
- InChI Key
- MVAWJSIDNICKHF-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
- IUPAC Name
- N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
- SMILES
- CC(=O)NCCC1=CNC2=C1C=C(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]- 152.2993268 predictedDarkChem Lite v0.1.0 [M-H]- 154.8469268 predictedDarkChem Lite v0.1.0 [M-H]- 144.96516 predictedDeepCCS 1.0 (2019) [M-H]- 152.2993268 predictedDarkChem Lite v0.1.0 [M-H]- 154.8469268 predictedDarkChem Lite v0.1.0 [M-H]- 144.96516 predictedDeepCCS 1.0 (2019) [M+H]+ 152.8001268 predictedDarkChem Lite v0.1.0 [M+H]+ 155.2822268 predictedDarkChem Lite v0.1.0 [M+H]+ 147.32318 predictedDeepCCS 1.0 (2019) [M+H]+ 152.8001268 predictedDarkChem Lite v0.1.0 [M+H]+ 155.2822268 predictedDarkChem Lite v0.1.0 [M+H]+ 147.32318 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.3803268 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.0459268 predictedDarkChem Lite v0.1.0 [M+Na]+ 154.72545 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.3803268 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.0459268 predictedDarkChem Lite v0.1.0 [M+Na]+ 154.72545 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001238
- KEGG Compound
- C00978
- ChemSpider
- 879
- BindingDB
- 29612
- ChEBI
- 17697
- ChEMBL
- CHEMBL33103
- ZINC
- ZINC000000066104
- PharmGKB
- PA140222717
- PDBe Ligand
- ASE
- Wikipedia
- N-Acetylserotonin
- Predicted Properties
Property Value Source Water Solubility 0.569 mg/mL ALOGPS logP 0.98 ALOGPS logP 1 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 9.56 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 65.12 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 61.8 m3·mol-1 Chemaxon Polarizability 23.59 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