5-{2-[4-hydroxy(1,2,3,4,5,6-13C6)phenyl]ethenyl}benzene-1,3-diol

• ChemBase ID: 142718
• Molecular Formular: C14H12O3
• Molecular Mass: 234.19920903
• Monoisotopic Mass: 234.09877327
• SMILES: c1c(cc(cc1O)O)/C=C/[13c]1[13cH][13cH][13c]([13cH][13cH]1)O
• Canonical SMILES: O[13c]1[13cH][13cH][13c]([13cH][13cH]1)/C=C/c1cc(O)cc(c1)O
• InChI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/i3+1,4+1,5+1,6+1,10+1,12+1
• InChIKey: LUKBXSAWLPMMSZ-GKRSICBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]ethenyl}benzene-1,3-diol; 5-[(E)-2-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]ethenyl]benzene-1,3-diol
• IUPAC Traditional name: 5-{2-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]ethenyl}benzene-1,3-diol; 5-[(E)-2-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]ethenyl]benzene-1,3-diol
• Synonyms: 3,4′,5-Trihydroxy-trans-stilbene-13C6; 5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol-13C6; Resveratrol-(4-hydroxyphenyl-13C6); 5-[(1E)-2-(4-Hydroxyphenyl-13C6)ethenyl]-1,3-benzenediol; trans-Resveratrol-13C6; (E)-5-(p-Hydroxystyryl)resorcinol-13C6; (E)-Resveratrol-13C6; trans-3,4',5-Trihydroxystilbene-13C6; Resveratrol-13C6; 3,4′,5-三羟基-反式-二苯乙烯-13C6; 5-[(1E)-2-(4-羟苯基)乙烯基]-1,3-苯二酚-13C6; 白藜芦醇-(4-羟基苯基-13C6)

Database IDs

• CAS Number: 1185247-70-4
• PubChem SID: 162236944
• PubChem CID: 46782864

CALCULATED PROPERTIES

• Acid pKa: 8.993489
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4022524
• LogD (pH = 7.4): 3.3914592
• Log P: 3.402391
• Molar Refractivity: 67.4555 cm^3
• Polarizability: 25.321121 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol
• Apperance: Off-White to Tan Powder
• Melting Point: 266-268°C
• Mass Shift: M+6

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 234.14 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C8H12O3

DETAILS

Sigma Aldrich - 711004

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - R150002

Minor constituent of wine, correlated with serum lipid reduction and inhibition of platelet aggregation. Resveratrol is a specific inhibitor of COX-1, and it also inhibits the hydroperoxidase activity of COX-1. It has been shown to inhibit events associa

REFERENCES

• Powell, R.G., et al.: Phytochemistry, 35, 335 (1994)
• Jeandet, P., et al.: J. Phytopathol., 143, 135 (1994)
• Mattivi, F., et al.: J. Agric. Food Chem., 43, 1820 (1994)