Histidine-betaxanthin
precursor
Showing entry for Histidine-betaxanthin
Identification
- PhytoHub ID
- PHUB000442
- Name
- Histidine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Muscaaurin VII
- CAS Number
- 81943-08-0
- Average Mass
- 348.315
- Monoisotopic Mass
- 348.106984251
- Chemical Formula
- C15H16N4O6
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(1H-imidazol-4-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- BSRYRWSRAZYVFS-MISNAGCKSA-N
- InChI Identifier
InChI=1S/C15H16N4O6/c20-13(21)10(5-9-6-16-7-18-9)17-2-1-8-3-11(14(22)23)19-12(4-8)15(24)25/h1-3,6-7,10,12,19H,4-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)/b8-1-,17-2-/t10?,12-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N\C(CC2=CNC=N2)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.30e-01 g/l
- LogS (ALOGPS)
- -3.43
- LogP (ALOGPS)
- 0.61
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 164.96999999999997
- Refractivity
- 85.30830000000002
- Polarizability
- 33.1488383638474
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.814732954932913
- pKa (strongest acidic)
- 1.5255074256837484
- 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
- Histidine and derivatives
- Alternative Parent Names
- ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazolyl carboxylic acids and derivatives", "L-alpha-amino acids", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aldimine", "Alpha-amino acid", "Amine", "Amino acid", "Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Carbonyl group", "Carboxylic acid", "Enamine", "Heteroaromatic compound", "Histidine or derivatives", "Hydrocarbon derivative", "Hydropyridine", "Imidazole", "Imidazolyl carboxylic acid derivative", "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