(2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

Base Information

• Chemical Name: (2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
• CAS No.: 15121-53-6
• Molecular Formula: C24H26 N2 O13
• Molecular Weight: 550.4688
• DSSTox Substance ID: DTXSID40422525
• Wikidata: Q27106961
• Mol file: 15121-53-6.mol

Synonyms:C08551;(2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate;CHEBI:5985;DTXSID40422525;Q27106961

Chemical Property of (2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 249.38000
• Density: g/cm³
• LogP: -1.63780
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 550.14348889
• Heavy Atom Count: 39
• Complexity: 1070

Purity/Quality:

99% ^*data from raw suppliers

Isobetanin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
• Isomeric SMILES: C\1[C@@H](NC(=C/C1=C/C=[N+]2[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
• Uses: Isobetanin is a betacyanin that was shown to enhance vitexin-2-O-xyloside mediated inhibition of proliferation of T24 bladder cancer cells.