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
Similar Structures

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 IDSourceDescriptionView
JP007832MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9200000000-251c9585af60abc11fb12017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9200000000-251c9585af60abc11fb12018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-1900000000-f9bb0d50c5d49c2c6c4a2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-001i-0900000000-a7cd474bc90f9a0227e52012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-014i-2900000000-cb7f6d8c4ad7b0a1523b2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-000l-9200000000-e9a200fb7b8fc93ced482012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-0ufr-9200000000-7120fbb6f78f440ff7252012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-002b-9800000000-a8de490dffcbc2cb0c242017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-355610a12cde08bb25c82015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-36a1bcb0093fec9dd5c52015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-3900000000-d8aebbf9a6779cddc7352015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-ed646ab44a1fcc84725b2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-ed6f0939d3598782a8932015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-2900000000-a801a40b2fcba369d3d42015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-244a9c7ac26f199509262021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-e7c79bc3a884b9bd7abe2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1900000000-e057600f7f225ff9cec22021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-f53b130d6fbd7a49b7bd2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-92ee6b9af4d8ea4f32d42021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v00-7900000000-f01b3fb9a64effb7bb2e2021-09-24View Spectrum

Food Sources

NameGroup
Common beetrootVegetables, Root vegetables PublicationsShow

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

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