Identification

PhytoHub ID
PHUB000432
Name
glutamine-betaxanthin
Synonyms
  • Vulgaxanthin I
CAS Number
904-62-1
Average Mass
339.304
Monoisotopic Mass
339.106649899
Chemical Formula
C14H17N3O7
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[(1S)-3-carbamoyl-1-carboxypropyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
PDBJJFJKNSKTSW-IRFVBRLPSA-N
InChI Identifier
InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4-/t8-,10-/m0/s1
SMILES
NC(=O)CC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.58e-01 g/l
LogS (ALOGPS)
-3.12
LogP (ALOGPS)
-0.32
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
8
Polar Surface Area
179.38000000000002
Refractivity
80.9249
Polarizability
31.925643850186
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.591549449075018
pKa (strongest acidic)
1.642596644493275
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Prickly pearFruit, Tropical fruits PublicationsShow
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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