Harman
precursor
Showing entry for Harman
Identification
- PhytoHub ID
- PHUB000829
- Name
- Harman
- Systematic Name
- Not Available
- Synonyms
- 1-Methyl-beta-carboline
- Aribine
- Loturine
- Passiflorine
- CAS Number
- Not Available
- Average Mass
- 182.226
- Monoisotopic Mass
- 182.08439833
- Chemical Formula
- C12H10N2
- IUPAC Name
- 1-methyl-9H-pyrido[3,4-b]indole
- InChI Key
- PSFDQSOCUJVVGF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
- SMILES
CC1=C2NC3=CC=CC=C3C2=CC=N1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 9.67e-02 g/l
- LogS (ALOGPS)
- -3.28
- LogP (ALOGPS)
- 3.36
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 28.68
- Refractivity
- 55.9068
- Polarizability
- 20.27964780876395
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 5.972448491323834
- pKa (strongest acidic)
- 13.718027367541739
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Miscellaneous alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Harmala alkaloids
- Super-class
- Alkaloids and derivatives
- Sub-class
- Not Available
- Direct Parent Name
- Harmala alkaloids
- Alternative Parent Names
- ["Azacyclic compounds", "Benzenoids", "Beta carbolines", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Indoles", "Methylpyridines", "Organonitrogen compounds", "Organopnictogen compounds", "Pyrroles"]
- External Descriptor Annotations
- ["Indole alkaloids", "harmala alkaloid", "indole alkaloid", "indole alkaloid fundamental parent"]
- Substituent Names
- ["Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Beta-carboline", "Harman", "Heteroaromatic compound", "Hydrocarbon derivative", "Indole", "Indole or derivatives", "Methylpyridine", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Pyridine", "Pyridoindole", "Pyrrole"]
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
BML81360 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
BML81361 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
CE000084 | MassBank | LC-ESI-ITFT Spectrum - 35eV, unspecified | View Spectra |
CE000085 | MassBank | LC-ESI-ITFT Spectrum - 45eV, unspecified | View Spectra |
CE000086 | MassBank | LC-ESI-ITFT Spectrum - 55eV, unspecified | View Spectra |
CE000087 | MassBank | LC-ESI-ITFT Spectrum - -, unspecified | View Spectra |
FIO00110 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00111 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00112 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00113 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00114 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
FIO00115 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00116 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00117 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00118 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00119 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
JP000786 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
KO001028 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
KO001029 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
KO001030 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
KO001031 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
KO001032 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
KO003103 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
KO003104 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
KO003105 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
KO003106 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
KO003107 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
PB000886 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
PB000901 | MassBank | LC-ESI-QTOF Spectrum - 25 eV, unspecified | View Spectra |
PB003741 | MassBank | LC-ESI-QQ Spectrum - 35 eV, unspecified | View Spectra |
PB005765 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
PB005781 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
PB005782 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
PB005783 | MassBank | LC-ESI-QTOF Spectrum - 25 eV, unspecified | View Spectra |
PB005784 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
Food Sources
No food source information available
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