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858187-21-0 molecular structure
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{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

ChemBase ID: 177408
Molecular Formular: C14H12O9S2
Molecular Mass: 388.36968
Monoisotopic Mass: 387.99227396
SMILES and InChIs

SMILES:
c1(cc(cc(c1)/C=C/c1ccc(cc1)O)OS(=O)(=O)O)OS(=O)(=O)O
Canonical SMILES:
Oc1ccc(cc1)/C=C/c1cc(cc(c1)OS(=O)(=O)O)OS(=O)(=O)O
InChI:
InChI=1S/C14H12O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+
InChIKey:
AUJFEUYHBMJMOQ-OWOJBTEDSA-N

Cite this record

CBID:177408 http://www.chembase.cn/molecule-177408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid
IUPAC Traditional name
{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid
Synonyms
5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol 1,3-Bis(hydrogen sulfate)
trans Resveratrol-3,5-disulfate
CAS Number
858187-21-0
PubChem SID
164233318
PubChem CID
29986831

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC R149985 external link Add to cart
PubChem 29986831 external link
Data Source Data ID Price
TRC
R149985 external link Add to cart Please log in.
Data Source Data ID
PubChem 29986831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.740966  H Acceptors
H Donor LogD (pH = 5.5) -2.301074 
LogD (pH = 7.4) -2.3044798  Log P 2.451764 
Molar Refractivity 87.4391 cm3 Polarizability 34.927525 Å3
Polar Surface Area 147.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R149985 external link
A novel metabolite of Resveratrol in human plasma.

REFERENCES

REFERENCES

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  • • Banerjee, S., et al.: Cancer Res., 62, 4945 (2002)
  • • Wang, L., et al.: J. Pharm. Sci., 93, 2448 (2002)
  • • Provinciali, M., et al.: Int. J. Cancer, 115, 36 (2002)
  • • Lancon, A., et al.: Drug Metab. Dispos., 35, 699 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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