precursor

Showing entry for Ethanolamine-betaxanthin

Identification

PhytoHub ID
PHUB000455
Name
Ethanolamine-betaxanthin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
254.242
Monoisotopic Mass
254.090271559
Chemical Formula
C11H14N2O5
IUPAC Name
(2S,4E)-4-[(2E)-2-[(2-hydroxyethyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
NNZFPQMVIVEAPP-TUKBYBJDSA-N
InChI Identifier
InChI=1S/C11H14N2O5/c14-4-3-12-2-1-7-5-8(10(15)16)13-9(6-7)11(17)18/h1-2,5,9,13-14H,3-4,6H2,(H,15,16)(H,17,18)/b7-1-,12-2+/t9-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N/CCO)C=C(N1)C(O)=O)C(O)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
5.86e-01 g/l
LogS (ALOGPS)
-2.64
LogP (ALOGPS)
0.09
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
119.22000000000001
Refractivity
64.02610000000001
Polarizability
25.280793525066485
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
9.541905794051823
pKa (strongest acidic)
3.453132884931184
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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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