4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside]

Base Information

• Chemical Name: 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside]
• CAS No.: 105274-15-5
• Molecular Formula: C₃₂H₃₂O₁₂
• Molecular Weight: 608.599
• Metabolomics Workbench ID: 48488
• NSC Number: 733505
• Mol file: 105274-15-5.mol

Synonyms:4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside];4-(3-Oxobutyl)phenyl 6-O-[(2E)-3-phenyl-2-propenoyl]-2-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside;CHEBI:190080;NSC733505;NSC-733505;1-(3,4-Dimethoxyphenyl)-2,3-Propanediol;4-(4-hydroxyphenyl)-2-butanone 4'-O-(2-galloyl-6-O-cinnamoyl)glucopyranoside;[4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate;4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-3-yl 3,4,5-trihydroxybenzoate

Chemical Property of 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside]

Chemical Property:

• XLogP3: 3
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 13
• Exact Mass: 608.18937645
• Heavy Atom Count: 44
• Complexity: 960

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C=CC3=CC=CC=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
• Isomeric SMILES: CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O