precursor
Showing entry for Valine-betaxanthin
Identification
- PhytoHub ID
- PHUB000450
- Name
- Valine-betaxanthin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 310.306
- Monoisotopic Mass
- 310.116486308
- Chemical Formula
- C14H18N2O6
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-methylpropyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
- InChI Key
- OFCWWHRZBKKYLH-NUYXRTHPSA-N
- InChI Identifier
InChI=1S/C14H18N2O6/c1-7(2)11(14(21)22)15-4-3-8-5-9(12(17)18)16-10(6-8)13(19)20/h3-5,7,10-11,16H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-3-,15-4-/t10-,11-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](C(C)C)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.04e-01 g/l
- LogS (ALOGPS)
- -3.18
- LogP (ALOGPS)
- 1.20
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 6
- Polar Surface Area
- 136.29
- Refractivity
- 77.3079
- Polarizability
- 30.670384491725642
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.695190398050958
- pKa (strongest acidic)
- 1.7643172079679212
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