Jionoside B1

Base Information

• Chemical Name: Jionoside B1
• CAS No.: 120406-37-3
• Molecular Formula: C37H50 O20
• Molecular Weight: 814.7809
• DSSTox Substance ID: DTXSID20415192
• Metabolomics Workbench ID: 70434
• Nikkaji Number: J2.773.242I
• Wikidata: Q27107053
• Mol file: 120406-37-3.mol

Synonyms:Jionoside B1;120406-37-3;[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;C10473;JionosideB1;AC1NQZ2N;CHEBI:6090;DTXSID20415192;HY-N2218;MS-31509;CS-0019537;Q27107053;(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2;[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

Chemical Property of Jionoside B1

Chemical Property:

• Boiling Point: 1020.3°Cat760mmHg
• PKA: 9.73±0.31(Predicted)
• Flash Point: 309.9°C
• PSA: 302.44000
• Density: 1.56g/cm³
• LogP: -2.58570
• XLogP3: -1.4
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 16
• Exact Mass: 814.28954398
• Heavy Atom Count: 57
• Complexity: 1260

Purity/Quality:

99% ^*data from raw suppliers

Jionoside B1 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
• Uses: Jionoside B1, is a phenylpropanoid isolated from herbs of Eriophyton wallichii.