Identification

PhytoHub ID
PHUB000449
Name
Serine-betaxantin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
298.251
Monoisotopic Mass
298.080100799
Chemical Formula
C12H14N2O7
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-hydroxyethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
FPSPMXPRFYBHKR-UQXOTDKOSA-N
InChI Identifier
InChI=1S/C12H14N2O7/c15-5-9(12(20)21)13-2-1-6-3-7(10(16)17)14-8(4-6)11(18)19/h1-3,8-9,14-15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)/b6-1-,13-2-/t8-,9-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](CO)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.71e-01 g/l
LogS (ALOGPS)
-2.72
LogP (ALOGPS)
-0.20
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
156.51999999999998
Refractivity
69.85600000000001
Polarizability
27.682939071363187
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
7.762511363167673
pKa (strongest acidic)
1.5090439158853606
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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