Glutamic acid-betaxanthin
precursor
Showing entry for Glutamic acid-betaxanthin
Identification
- PhytoHub ID
- PHUB000433
- Name
- Glutamic acid-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Vulgaxanthin II
- CAS Number
- 1047-87-6
- Average Mass
- 340.288
- Monoisotopic Mass
- 340.090665483
- Chemical Formula
- C14H16N2O8
- IUPAC Name
- (2S)-4-[(1E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
- InChI Key
- HWOAHVAPMFFSAN-PVXSWLFQSA-N
- InChI Identifier
InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,15H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b4-3+/t8-,10-/m0/s1
- SMILES
OC(=O)CC[C@H](N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O)C(O)=O
- Structure
Structure for Glutamic acid-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 2.18e-01 g/l
- LogS (ALOGPS)
- -3.19
- LogP (ALOGPS)
- 0.07
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 9
- Polar Surface Area
- 173.58999999999997
- Refractivity
- 78.0688
- Polarizability
- 32.07456454581197
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- 9.08304137253509
- pKa (strongest acidic)
- 1.0768222473831235
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PM008518 | ReSpect | N/A Spectrum - n.d., [M+H]+ | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
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