PhytoHub: Showing entry for Leucine-betaxanthin

Leucine-betaxanthin

Identification

PhytoHub ID

PHUB000435

Name

Leucine-betaxanthin

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]-2,3-dihydro-1H-pyridine-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

MOL SDF PDB SMILES InChI

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): 8.817786555221812
pKa (strongest acidic): 1.8360930313282666

External Links

No external links

Taxonomy

Family: N-containing compounds
Class: Alkaloids
Sub-class: Betalains

Spectra

No spectra information available

Food Sources

	Name	Group
	Prickly pear	Fruit, Tropical fruits	Publications	Show
	Swiss chard	Vegetables, Leaf vegetables	Publications	Show

Metabolism

No metabolism information available

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Showing entry for Leucine-betaxanthin