PhytoHub: Showing entry for Isoleucine-betaxanthin

Isoleucine-betaxanthin

Identification

PhytoHub ID

PHUB000436

Name

Isoleucine-betaxanthin

Synonyms

Not Available

CAS Number

Not Available

Average Mass

324.333

Monoisotopic Mass

324.132136372

Chemical Formula

C₁₅H₂₀N₂O₆

IUPAC Name

(2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

InChI Key

CPTLBLHJPWEWRB-JQJUSHLPSA-N

InChI Identifier

InChI=1S/C15H20N2O6/c1-3-8(2)12(15(22)23)16-5-4-9-6-10(13(18)19)17-11(7-9)14(20)21/h4-6,8,11-12,17H,3,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-4-,16-5?/t8?,11-,12?/m0/s1

SMILES

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

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 1.69e-01 g/l
LogS (ALOGPS): -3.28
LogP (ALOGPS): 1.43
Hydrogen Acceptors: 8
Hydrogen Donors: 4
Rotatable Bond Count: 7
Polar Surface Area: 136.29
Refractivity: 81.9089
Polarizability: 32.78482063567931
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): 8.73819794740506
pKa (strongest acidic): 1.8297191238146056

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 Isoleucine-betaxanthin