Methionine sulfoxide-betaxanthin
precursor
Showing entry for Methionine sulfoxide-betaxanthin
Identification
- PhytoHub ID
- PHUB000437
- Name
- Methionine sulfoxide-betaxanthin
- Synonyms
- Miraxanthin I
- CAS Number
- 5296-79-7
- Average Mass
- 358.37
- Monoisotopic Mass
- 358.083472102
- Chemical Formula
- C14H18N2O7S
- IUPAC Name
- (2S,4E)-4-(2-{[(1S)-1-carboxy-3-methanesulfinylpropyl]imino}ethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
- InChI Key
- KRWNKOCPQBHMPM-PVDTWJDUSA-N
- InChI Identifier
InChI=1S/C14H18N2O7S/c1-24(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-,24?/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N[C@@H](CCS(C)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.37e-01 g/l
- LogS (ALOGPS)
- -2.63
- LogP (ALOGPS)
- 0.16
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 8
- Polar Surface Area
- 153.35999999999999
- Refractivity
- 87.1577
- Polarizability
- 34.88745143116955
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.420997826202393
- pKa (strongest acidic)
- 1.4875185300277876
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
Methionine sulfoxide-betaxanthin