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
Similar Structures

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 IDSourceDescriptionView
BML81360MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81361MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
CE000084MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
CE000085MassBankLC-ESI-ITFT Spectrum - 45eV, unspecifiedView Spectra
CE000086MassBankLC-ESI-ITFT Spectrum - 55eV, unspecifiedView Spectra
CE000087MassBankLC-ESI-ITFT Spectrum - -, unspecifiedView Spectra
FIO00110MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00111MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00112MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00113MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00114MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00115MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00116MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00117MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00118MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00119MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
JP000786MassBankEI-B Spectrum - -, [M]+*View Spectra
KO001028MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO001029MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO001030MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO001031MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO001032MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO003103MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO003104MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO003105MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO003106MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO003107MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
PB000886MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB000901MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB003741MassBankLC-ESI-QQ Spectrum - 35 eV, unspecifiedView Spectra
PB005765MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB005781MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB005782MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
PB005783MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB005784MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-8a722b1b5d7b5941896b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-c3e22e3a50c1a33d33132017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-da3abe12c596a25c4fc72017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-00lr-0900000000-a0630fe37a9dae9007112017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014i-0900000000-fe40ad28de7c40fde9732017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-2c091f7fb293a57028072017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-2900000000-37a11b66e75cedf3e0722017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-2900000000-753e83180abd8e8f43062017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-053r-4900000000-a0c45efe16d695cf04652017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-2900000000-4e2e84a5d7cb4f3b6e5a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , negativesplash10-001i-0900000000-da5f8f71b14a2afaf96b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-0900000000-b61926dd87fa8a8bf5472017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-0900000000-be2b3d6251e5698ec1842017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-0900000000-2467a87546dc5758f74c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-6222b796373c7d683edd2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-5f9fc354bf2eb82f440c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-0900000000-8f767ae14c8cb390abd42017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-0900000000-3206fb22991bbadfb4102017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014i-0900000000-fbe37bd173c6820a5fbf2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-f0389c36d5ddc1a056cd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-f4d0d496031eda8facca2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-0900000000-24a22633d62b61cf09b22016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-c6d6c9589b7c3045e05e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-155dea2165739f0af46e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-0900000000-78073f143aded0ccce812016-08-03View Spectrum

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

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