Skatole
precursor
Showing entry for Skatole
Identification
- PhytoHub ID
- PHUB000783
- Name
- Skatole
- Systematic Name
- Not Available
- Synonyms
- 3-Methyl-1H-indole
- CAS Number
- Not Available
- Average Mass
- 131.178
- Monoisotopic Mass
- 131.073499294
- Chemical Formula
- C9H9N
- IUPAC Name
- 3-methyl-1H-indole
- InChI Key
- ZFRKQXVRDFCRJG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
- SMILES
CC1=CNC2=CC=CC=C12
- Structure
Structure for Skatole
Calculated Properties
- Solubility (ALOGPS)
- 3.09e+00 g/l
- LogS (ALOGPS)
- -1.63
- LogP (ALOGPS)
- 2.58
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 15.79
- Refractivity
- 42.1857
- Polarizability
- 14.948091251078575
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 17.483126674098358
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Amines
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Indoles and derivatives
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Indoles
- Direct Parent Name
- 3-methylindoles
- Alternative Parent Names
- ["Azacyclic compounds", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organonitrogen compounds", "Organopnictogen compounds", "Substituted pyrroles"]
- External Descriptor Annotations
- ["a small molecule", "methylindole"]
- Substituent Names
- ["3-methylindole", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Pyrrole", "Substituted pyrrole"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP007832 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common beetroot | Vegetables, Root vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available