Herbacin

Base Information

• Chemical Name: Herbacin
• CAS No.: 11021-22-0
• Molecular Formula: C21H20 O12
• Molecular Weight: 464.3763
• DSSTox Substance ID: DTXSID80911544
• Wikidata: Q82881691

Synonyms:Herbacin;11021-22-0;Herbacetin-8-glucoside;Herbacetin 8-O-glucoside;3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;4H-1-Benzopyran-4-one, 8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-;8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;DTXSID80911544;XH161784;3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl hexopyranoside

Chemical Property of Herbacin

Chemical Property:

• Vapor Pressure: 1.01E-29mmHg at 25°C
• Boiling Point: 836.9°Cat760mmHg
• PKA: 5.72±0.40(Predicted)
• Flash Point: 295.1°C
• PSA: 210.51000
• Density: 1.809g/cm³
• LogP: -0.53890
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 464.09547607
• Heavy Atom Count: 33
• Complexity: 750

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O

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