Gomphrenin-I

Base Information

• Chemical Name: Gomphrenin-I
• CAS No.: 17008-59-2
• Molecular Formula: C24H26 N2 O13
• Molecular Weight: 550.4688
• DSSTox Substance ID: DTXSID70421965
• Wikidata: Q27106788
• Metabolomics Workbench ID: 70707
• Mol file: 17008-59-2.mol

Synonyms:Gomphrenin-I;17008-59-2;(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate;C08544;AC1O1I0A;CHEBI:5518;DTXSID70421965;Q27106788;(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-indolin-1-ium-2-carboxylate

Chemical Property of Gomphrenin-I

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:

GomphreninI ^*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)OC4C(C(C(C(O4)CO)O)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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
• Uses: Gomphrenin I is a betacyanin that can be isolated from Gomphrena globosa L..