precursor

Showing entry for Gramine

Identification

PhytoHub ID
PHUB000776
Name
Gramine
Systematic Name
Not Available
Synonyms
  • 3-(Dimethylaminomethyl)indole
  • Donaxine
  • Doramine
CAS Number
Not Available
Average Mass
174.247
Monoisotopic Mass
174.115698459
Chemical Formula
C11H14N2
IUPAC Name
[(1H-indol-3-yl)methyl]dimethylamine
InChI Key
OCDGBSUVYYVKQZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
SMILES
CN(C)CC1=CNC2=CC=CC=C12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.43e+00 g/l
LogS (ALOGPS)
-1.71
LogP (ALOGPS)
2.01
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
19.03
Refractivity
55.687200000000004
Polarizability
20.240085262918186
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
8.985716789273653
pKa (strongest acidic)
15.973408350193873
Number of Rings
2
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
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-alkylindoles
Alternative Parent Names
["Aralkylamines", "Azacyclic compounds", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organopnictogen compounds", "Substituted pyrroles", "Trialkylamines"]
External Descriptor Annotations
["Indole alkaloids", "aminoalkylindole", "indole alkaloid"]
Substituent Names
["3-alkylindole", "Amine", "Aralkylamine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Pyrrole", "Substituted pyrrole", "Tertiary aliphatic amine", "Tertiary amine"]

Spectra from Online Resources

Record IDSourceDescriptionView
KO002974MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO002975MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO002976MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO002977MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO002978MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-2900000000-e16912ed7a8b64df55c82017-07-27View 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 - Linear Ion Trap , negativesplash10-0059-0900000000-46a2a8bc6df733c63b6e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-002b-0900000000-d62fe8bf9fe908b6c6572017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0900000000-7ddf4cc8719b5bb024382017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0900000000-8a648696af7414a85f142017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0900000000-a15c86c98c024930425a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-1900000000-18494e76b11d09a6db0a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9600000000-ad30c2cd79b87e7cf3d82017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0900000000-f9f2e8362c42c7d0ac112017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-004i-0900000000-d2c4aaf90ad86d48951e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0002-0900000000-b9adc728e65f3947056c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0910000000-4d9be164e6468558ee0e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-2900000000-0b8ed5267aeded5f760a2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-001i-0900000000-b21eb9303021ba27c6a52021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-e913804323f5982091482021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-cc77ee60897881ca34332021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-edce45bfa47c9f3c7cbe2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-93027cb8819607deda322021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-0900000000-b734096fe5125e8b81582021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-003r-6900000000-31b1a35b9a4b0478b41d2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-67c885f9800d6d095f142016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-0900000000-414a182f24f2887b51112016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-59033a77b0437b7c7b6a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-2f44253b46777aef2f622016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-3b82d8097f71c789b8a52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r6-7900000000-078092839a6793aa904f2016-08-03View 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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