Identification

PhytoHub ID
PHUB000438
Name
Methionine-betaxanthin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
342.37
Monoisotopic Mass
342.088557482
Chemical Formula
C14H18N2O6S
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
OOEBWEUZBRBRQY-AIJRUOFWSA-N
InChI Identifier
InChI=1S/C14H18N2O6S/c1-23-5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4-/t9-,11-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](CCSC)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.41e-01 g/l
LogS (ALOGPS)
-3.39
LogP (ALOGPS)
0.74
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
136.29
Refractivity
85.401
Polarizability
33.65932818072152
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.70811521139091
pKa (strongest acidic)
1.7576596281786943
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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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