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
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
External Links
No external links
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