Tyramine-betaxanthin
precursor
Showing entry for Tyramine-betaxanthin
Identification
- PhytoHub ID
- PHUB000440
- Name
- Tyramine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Miraxanthin III
- CAS Number
- 5589-85-5
- Average Mass
- 330.34
- Monoisotopic Mass
- 330.121571688
- Chemical Formula
- C17H18N2O5
- IUPAC Name
- (4E)-4-[(2Z)-2-{[2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- LWXJBFFPVPUUSL-JEUDWDASSA-N
- InChI Identifier
InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8-
- SMILES
OC(=O)C1C\C(=C/C=N\CCC2=CC=C(O)C=C2)C=C(N1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 9.78e-02 g/l
- LogS (ALOGPS)
- -3.53
- LogP (ALOGPS)
- 2.17
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 6
- Polar Surface Area
- 119.22
- Refractivity
- 89.08230000000002
- Polarizability
- 33.99660486609703
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 11.98524794108094
- pKa (strongest acidic)
- 3.8453518439002035
- Number of Rings
- 2
- 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
- Alpha amino acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Amino acids", "Azacyclic compounds", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Dicarboxylic acids and derivatives", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines"]
- External Descriptor Annotations
- ["Betaxanthins", "non-proteinogenic alpha-amino acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aldimine", "Alpha-amino acid", "Amine", "Amino acid", "Aromatic heteromonocyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Dicarboxylic acid or derivatives", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine"]
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
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