PhytoHub: Showing entry for Leucine-betaxanthin

Leucine-betaxanthin

Identification

PhytoHub ID

PHUB000435

Name

Leucine-betaxanthin

Systematic Name

Not Available

Synonyms

Vulgaxanthin IV

CAS Number

Not Available

Average Mass

324.333

Monoisotopic Mass

324.132136372

Chemical Formula

C₁₅H₂₀N₂O₆

IUPAC Name

(2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

InChI Key

ROSMOQADGQSNPU-FJDWGVDESA-N

InChI Identifier

InChI=1S/C15H20N2O6/c1-8(2)5-10(13(18)19)16-4-3-9-6-11(14(20)21)17-12(7-9)15(22)23/h3-4,6,8,10,12,17H,5,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-3-,16-4+/t10?,12-/m0/s1

SMILES

[H][C@]1(C\C(=C/C=N/C(CC(C)C)C(O)=O)C=C(N1)C(O)=O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.60e-01 g/l
LogS (ALOGPS): -3.31
LogP (ALOGPS): 1.44
Hydrogen Acceptors: 8
Hydrogen Donors: 4
Rotatable Bond Count: 7
Polar Surface Area: 136.29
Refractivity: 81.9859
Polarizability: 32.895532893588715
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): 8.817877358917153
pKa (strongest acidic): 1.8432833737188585
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

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: Leucine and derivatives
Alternative Parent Names: ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon 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", "Aliphatic heteromonocyclic compound", "Alpha-amino acid", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboxylic acid", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "L-alpha-amino acid", "Leucine or derivatives", "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

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Showing entry for Leucine-betaxanthin