precursor
Showing entry for Methionine-betaxanthin
Identification
- PhytoHub ID
- PHUB000438
- Name
- Methionine-betaxanthin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 342.37
- Monoisotopic Mass
- 342.088557482
- Chemical Formula
- C14H18N2O6S
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
- InChI Key
- OOEBWEUZBRBRQY-AIJRUOFWSA-N
- InChI Identifier
InChI=1S/C14H18N2O6S/c1-23-5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4-/t9-,11-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](CCSC)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.41e-01 g/l
- LogS (ALOGPS)
- -3.39
- LogP (ALOGPS)
- 0.74
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 8
- Polar Surface Area
- 136.29
- Refractivity
- 85.401
- Polarizability
- 33.65932818072152
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.70811521139091
- pKa (strongest acidic)
- 1.7576596281786943
External Links
- PubChem
- 101720919
Taxonomy
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available