precursor
Showing entry for Proline-betaxanthin
Identification
- PhytoHub ID
- PHUB000447
- Name
- Proline-betaxanthin
- Synonyms
- Indicaxanthin
- CAS Number
- 2181-75-1
- Average Mass
- 308.29
- Monoisotopic Mass
- 308.100836243
- Chemical Formula
- C14H16N2O6
- IUPAC Name
- indicaxanthin
- 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]1C\C(=C/C=[N+]2/CCC[C@H]2C([O-])=O)C=C(N1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.06e-01 g/l
- LogS (ALOGPS)
- -3.24
- LogP (ALOGPS)
- -1.02
- 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)
- 0.08164305732449562
- pKa (strongest acidic)
- 2.1199313711687036
Taxonomy
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Prickly pear | Fruit, Tropical fruits | Publications | Show | |
Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available