betanin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 10
Total Number of Articles : 9
PubChem 6540685
Molecular Formula

C24H26N2O13

SMILES

C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1

synonyms
  • Betanin
  • Betanine
  • 7659-95-2
Click to show/hide the synonyms
Properties
Property Value
MW 550.5 g/mol
HBD 8
HBA 15
Rotatable Bond Count 8
Exact Mass 550.14348889 g/mol
Monoisotopic Mass 550.14348889 g/mol
Heavy Atom Count 39
Isotope Atom Count 0
Atom Stereo Count 7
Covalent Unit Count 1
Complexity 1060
xlogp -1.3
Topological Polar Surface Area 247