Gramine
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
Structure for Gramine
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
External Links
- ChEBI
- 28948
- PubChem
- 6890
- Chemistry Dashboard
- DTXSID3058955
- KNApSAcK
- C00001411
- MetaboLights
- MTBLC28948
- FooDB (Compounds)
- FDB014498
- PeakForestCompound
- 000601
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 ID | Source | Description | View |
|---|---|---|---|
| KO002974 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO002975 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO002976 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO002977 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO002978 | MassBank | LC-ESI-QQ Spectrum - 50 V, 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