precursor

Showing entry for Lysine-betaxanthin

Identification

PhytoHub ID
PHUB000452
Name
Lysine-betaxanthin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
339.348
Monoisotopic Mass
339.143035408
Chemical Formula
C15H21N3O6
IUPAC Name
(2S,4E)-4-[(2Z)-2-[(5-amino-1-carboxypentyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
PXXNEQRBAYASTO-GTFOEFGDSA-N
InChI Identifier
InChI=1S/C15H21N3O6/c16-5-2-1-3-10(13(19)20)17-6-4-9-7-11(14(21)22)18-12(8-9)15(23)24/h4,6-7,10,12,18H,1-3,5,8,16H2,(H,19,20)(H,21,22)(H,23,24)/b9-4-,17-6-/t10?,12-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\C(CCCCN)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.56e-01 g/l
LogS (ALOGPS)
-3.34
LogP (ALOGPS)
-2.08
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
9
Polar Surface Area
162.31
Refractivity
85.6245
Polarizability
34.06530606126845
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
10.223469332717935
pKa (strongest acidic)
1.5670818426609028
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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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