glutamine-betaxanthin
precursor
Showing entry for glutamine-betaxanthin
Identification
- PhytoHub ID
- PHUB000432
- Name
- glutamine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Vulgaxanthin I
- CAS Number
- 904-62-1
- Average Mass
- 339.304
- Monoisotopic Mass
- 339.106649899
- Chemical Formula
- C14H17N3O7
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-{[(1S)-3-carbamoyl-1-carboxypropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- PDBJJFJKNSKTSW-IRFVBRLPSA-N
- InChI Identifier
InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4-/t8-,10-/m0/s1
- SMILES
NC(=O)CC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O
- Structure
Structure for glutamine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 2.58e-01 g/l
- LogS (ALOGPS)
- -3.12
- LogP (ALOGPS)
- -0.32
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 8
- Polar Surface Area
- 179.38000000000002
- Refractivity
- 80.9249
- Polarizability
- 31.925643850186
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.591694046417878
- pKa (strongest acidic)
- 1.647127728943454
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- L-alpha-amino acids
- Alternative Parent Names
- ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboximidic acids", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- ["Betaxanthins", "non-proteinogenic alpha-amino acid"]
- Substituent Names
- ["Aldimine", "Aliphatic heteromonocyclic compound", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboximidic acid", "Carboximidic acid derivative", "Carboxylic acid", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "L-alpha-amino acid", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine", "Tricarboxylic acid or derivatives"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Prickly pear | Fruit, Tropical fruits | Publications | Show | |
| Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
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