precursor
Showing entry for Isoleucine-betaxanthin
Identification
- PhytoHub ID
- PHUB000436
- Name
- Isoleucine-betaxanthin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 324.333
- Monoisotopic Mass
- 324.132136372
- Chemical Formula
- C15H20N2O6
- IUPAC Name
- (2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
- InChI Key
- CPTLBLHJPWEWRB-JQJUSHLPSA-N
- InChI Identifier
InChI=1S/C15H20N2O6/c1-3-8(2)12(15(22)23)16-5-4-9-6-10(13(18)19)17-11(7-9)14(20)21/h4-6,8,11-12,17H,3,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-4-,16-5?/t8?,11-,12?/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=NC(C(C)CC)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.69e-01 g/l
- LogS (ALOGPS)
- -3.28
- LogP (ALOGPS)
- 1.43
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 136.29
- Refractivity
- 81.9089
- Polarizability
- 32.78482063567931
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.73819794740506
- pKa (strongest acidic)
- 1.8297191238146056
External Links
No external links
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