precursor

Showing entry for Arginine-betaxanthin

Identification

PhytoHub ID
PHUB000451
Name
Arginine-betaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
367.362
Monoisotopic Mass
367.149183416
Chemical Formula
C15H21N5O6
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
YAQNIUGMDIKWBA-GOEHPVLMSA-N
InChI Identifier
InChI=1S/C15H21N5O6/c16-15(17)19-4-1-2-9(12(21)22)18-5-3-8-6-10(13(23)24)20-11(7-8)14(25)26/h3,5-6,9,11,20H,1-2,4,7H2,(H,21,22)(H,23,24)(H,25,26)(H4,16,17,19)/b8-3-,18-5-/t9-,11-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](CCCNC(N)=N)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.20e-01 g/l
LogS (ALOGPS)
-3.49
LogP (ALOGPS)
-0.37
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
9
Polar Surface Area
198.19
Refractivity
101.7381
Polarizability
36.07610106479839
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
12.163512747309106
pKa (strongest acidic)
1.4057599264666296
Number of Rings
1
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
Arginine and derivatives
Alternative Parent Names
["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboximidamides", "Carboxylic acids", "Dialkylamines", "Enamines", "Guanidines", "Hydrocarbon derivatives", "L-alpha-amino acids", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["Aldimine", "Aliphatic heteromonocyclic compound", "Alpha-amino acid", "Amine", "Amino acid", "Arginine or derivatives", "Azacycle", "Carbonyl group", "Carboximidamide", "Carboxylic acid", "Enamine", "Guanidine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "L-alpha-amino acid", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine", "Tricarboxylic acid or derivatives"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-0109000000-b6d5b7bcca73f8a75f122017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ir3-2934000000-cabad6148830527c3f6b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9540000000-83abfed376190a0149d12017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-1129000000-9abdc275f44b8990cdf52017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac0-6298000000-7613ad4eeed6aff6aa112017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-4820372e4ddfefdd3e992017-06-28View Spectrum

Food Sources

NameGroup
UllucoVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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