Identification

PhytoHub ID
PHUB000446
Name
Histamine-betaxanthin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
304.306
Monoisotopic Mass
304.117155011
Chemical Formula
C14H16N4O4
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[2-(3H-imidazol-4-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
NKVDSHYVFXEPFV-MSLONMJQSA-N
InChI Identifier
InChI=1S/C14H16N4O4/c19-13(20)11-5-9(6-12(18-11)14(21)22)1-3-15-4-2-10-7-16-8-17-10/h1,3,5,7-8,12,18H,2,4,6H2,(H,16,17)(H,19,20)(H,21,22)/b9-1-,15-3-/t12-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\CCC2=CN=CN2)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.00e-01 g/l
LogS (ALOGPS)
-3.18
LogP (ALOGPS)
0.74
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
6
Polar Surface Area
127.67000000000002
Refractivity
80.0441
Polarizability
30.463625326074823
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
10.086568752422476
pKa (strongest acidic)
3.5974654794176404
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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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