Proline-betaxanthin
precursor
Showing entry for Proline-betaxanthin
Identification
- PhytoHub ID
- PHUB000447
- Name
- Proline-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Indicaxanthin
- CAS Number
- 2181-75-1
- Average Mass
- 308.29
- Monoisotopic Mass
- 308.100836243
- Chemical Formula
- C14H16N2O6
- IUPAC Name
- (2S)-2-carboxy-1-{2-[(2S)-2-carboxy-6-carboxylato-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium
- InChI Key
- RJIIQBYZGJSODH-QWRGUYRKSA-N
- InChI Identifier
InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1
- SMILES
OC(=O)[C@@H]1CCC[N+]1=CC=C1C[C@H](NC(=C1)C([O-])=O)C(O)=O
- Structure
Structure for Proline-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 1.17e-01 g/l
- LogS (ALOGPS)
- -3.49
- LogP (ALOGPS)
- 0.00
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 129.77
- Refractivity
- 98.0534
- Polarizability
- 29.734630622009963
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 1.2676219574005207
- pKa (strongest acidic)
- 3.0557610656876015
- Number of Rings
- 2
- 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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Prickly pear | Fruit, Tropical fruits | Publications | Show | |
| Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Proline-betaxanthin | Proline-betaxanthin | human | plasma, urine | unchanged | 3h-5h | 5-20µmol/L | 70-90% | C14H16N2O6 | 308.100836243 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Proline-betaxanthin | Proline-betaxanthin | Age | Not studied | |||
| Proline-betaxanthin | Proline-betaxanthin | Bmi | Not studied | |||
| Proline-betaxanthin | Proline-betaxanthin | Ethnicity | Not studied | |||
| Proline-betaxanthin | Proline-betaxanthin | Genotype | Not studied | |||
| Proline-betaxanthin | Proline-betaxanthin | Health_status | Not studied | |||
| Proline-betaxanthin | Proline-betaxanthin | Microbiota | Not studied | |||
| Proline-betaxanthin | Proline-betaxanthin | Sex | Not studied | |||
| Proline-betaxanthin | Proline-betaxanthin | Smoking | Not studied |