PhytoHub: Showing entry for Valine-betaxanthin

Valine-betaxanthin

Identification

PhytoHub ID

PHUB000450

Name

Valine-betaxanthin

Synonyms

Not Available

CAS Number

Not Available

Average Mass

310.306

Monoisotopic Mass

310.116486308

Chemical Formula

C₁₄H₁₈N₂O₆

IUPAC Name

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

InChI Key

OFCWWHRZBKKYLH-NUYXRTHPSA-N

InChI Identifier

InChI=1S/C14H18N2O6/c1-7(2)11(14(21)22)15-4-3-8-5-9(12(17)18)16-10(6-8)13(19)20/h3-5,7,10-11,16H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-3-,15-4-/t10-,11-/m0/s1

SMILES

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

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 2.04e-01 g/l
LogS (ALOGPS): -3.18
LogP (ALOGPS): 1.20
Hydrogen Acceptors: 8
Hydrogen Donors: 4
Rotatable Bond Count: 6
Polar Surface Area: 136.29
Refractivity: 77.3079
Polarizability: 30.670384491725642
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): 8.695190398050958
pKa (strongest acidic): 1.7643172079679212

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 Valine-betaxanthin