PhytoHub: Showing entry for Asparagine-betaxanthin

Asparagine-betaxanthin

Identification

PhytoHub ID

PHUB000434

Name

Asparagine-betaxanthin

Systematic Name

Not Available

Synonyms

Vulgaxanthin III

CAS Number

Not Available

Average Mass

325.277

Monoisotopic Mass

325.090999835

Chemical Formula

C₁₃H₁₅N₃O₇

IUPAC Name

(2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

InChI Key

ZVEXYBAPQJFYFJ-PXDRJJNMSA-N

InChI Identifier

InChI=1S/C13H15N3O7/c14-10(17)5-7(11(18)19)15-2-1-6-3-8(12(20)21)16-9(4-6)13(22)23/h1-3,7,9,16H,4-5H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,15-2?/t7-,9-/m0/s1

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.54e-01 g/l
LogS (ALOGPS): -2.96
LogP (ALOGPS): -0.41
Hydrogen Acceptors: 9
Hydrogen Donors: 5
Rotatable Bond Count: 7
Polar Surface Area: 179.38
Refractivity: 76.1699
Polarizability: 30.435984144642365
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): 8.278419492874065
pKa (strongest acidic): 1.5685953684611578
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: Asparagine and derivatives
Alternative Parent Names: ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Fatty amides", "Hydrocarbon derivatives", "L-alpha-amino acids", "Organic oxides", "Organopnictogen compounds", "Primary carboxylic acid amides", "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", "Asparagine or derivatives", "Azacycle", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Enamine", "Fatty acyl", "Fatty amide", "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", "Primary carboxylic acid amide", "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
	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 Asparagine-betaxanthin