Identification

PhytoHub ID
PHUB000453
Name
Threonine-betaxanthin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
312.278
Monoisotopic Mass
312.095750863
Chemical Formula
C13H16N2O7
IUPAC Name
(2S,4E)-4-[(2Z)-2-[(1-carboxy-2-hydroxypropyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
QRPJLYZEYIAPNC-OUMWIEETSA-N
InChI Identifier
InChI=1S/C13H16N2O7/c1-6(16)10(13(21)22)14-3-2-7-4-8(11(17)18)15-9(5-7)12(19)20/h2-4,6,9-10,15-16H,5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b7-2-,14-3-/t6?,9-,10?/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\C(C(C)O)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.44e-01 g/l
LogS (ALOGPS)
-2.85
LogP (ALOGPS)
0.30
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
156.51999999999998
Refractivity
74.2748
Polarizability
29.407504932664814
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
7.73768703118873
pKa (strongest acidic)
1.5829889280914449
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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