Metabolite Harmalol
- Name
- Harmalol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2NQN80556Q
- CAS number
- Not Available
- Weight
- Average: 200.2365
Monoisotopic: 200.094963016 - Chemical Formula
- C12H12N2O
- InChI Key
- RHVPEFQDYMMNSY-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3
- IUPAC Name
- 1-methyl-3H,4H,9H-pyrido[3,4-b]indol-7-ol
- SMILES
- [H]N1C2=C(C([H])=C([H])C(O)=C2[H])C2=C1C(=NC([H])([H])C2([H])[H])C([H])([H])[H]
- Reactions
- Harmaline Harmalol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.8101631 predictedDarkChem Lite v0.1.0 [M-H]- 150.9862631 predictedDarkChem Lite v0.1.0 [M-H]- 141.865 predictedDeepCCS 1.0 (2019) [M+H]+ 151.7741631 predictedDarkChem Lite v0.1.0 [M+H]+ 151.5604631 predictedDarkChem Lite v0.1.0 [M+H]+ 144.2606 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.8847631 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.0137631 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.86241 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0029838
- KEGG Compound
- C06537
- ChemSpider
- 11262879
- BindingDB
- 50132101
- ChEBI
- 27943
- ChEMBL
- CHEMBL129177
- ZINC
- ZINC000000058176
- Wikipedia
- Harmalol
- Predicted Properties
Property Value Source Water Solubility 0.203 mg/mL ALOGPS logP 1.94 ALOGPS logP 1.38 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 9.53 Chemaxon pKa (Strongest Basic) 7.89 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 48.38 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 59.67 m3·mol-1 Chemaxon Polarizability 22.08 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon