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
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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

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