Identification

PhytoHub ID
PHUB000431
Name
3-Methoxy-tyramine-betaxanthin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
360.366
Monoisotopic Mass
360.132136372
Chemical Formula
C18H20N2O6
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
SBHOSQZNRDXQAX-WSESCXGKSA-N
InChI Identifier
InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7-/t14-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\CCC2=CC(OC)=C(O)C=C2)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.05e-02 g/l
LogS (ALOGPS)
-3.65
LogP (ALOGPS)
2.19
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
128.45000000000002
Refractivity
95.5455
Polarizability
36.702226938874816
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
11.808104316352866
pKa (strongest acidic)
3.590579113510906
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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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