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918502-74-6 molecular structure
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2,3-bis[(3-hydroxyphenyl)methyl](1,2,4-13C3)butane-1,4-diol

ChemBase ID: 168020
Molecular Formular: C18H22O4
Molecular Mass: 305.34284451
Monoisotopic Mass: 305.1618737
SMILES and InChIs

SMILES:
c1c(cc(cc1)C[13CH](C(Cc1cccc(c1)O)[13CH2]O)[13CH2]O)O
Canonical SMILES:
O[13CH2][13CH](C(Cc1cccc(c1)O)[13CH2]O)Cc1cccc(c1)O
InChI:
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/i11+1,12+1,15+1
InChIKey:
DWONJCNDULPHLV-IPDAJEFHSA-N

Cite this record

CBID:168020 http://www.chembase.cn/molecule-168020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-bis[(3-hydroxyphenyl)methyl](1,2,4-13C3)butane-1,4-diol
IUPAC Traditional name
2,3-bis[(3-hydroxyphenyl)methyl](1,2,4-13C3)butane-1,4-diol
Synonyms
(2R,3R)-rel-2,3-Bis[(3-hydroxyphenyl)methyl]-1,4-butanediol-13C3
(R*,R*)-(±)-2,3-Bis[(3-hydroxyphenyl)methyl]-1,4-butanediol-13C3
rac Enterodiol-13C3
CAS Number
918502-74-6
PubChem SID
162262152
PubChem CID
71316342

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E558942 external link Add to cart
PubChem 71316342 external link
Data Source Data ID Price
TRC
E558942 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.793418  H Acceptors
H Donor LogD (pH = 5.5) 2.6481817 
LogD (pH = 7.4) 2.64646  Log P 2.6482036 
Molar Refractivity 86.3606 cm3 Polarizability 33.263485 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
176-179°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E558942 external link
A labelled compound closely related to Enterolactone (E558950). A metabolite of sesame lignans (sesamin, sesamolin). Inhibits colonic cancer cell growth by inducing cell cycle arrest and apoptosis. Possible relationship between exposure and reduced risk o

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hirano, T. et al.: Res. Com. Chem. Path. Pharmac., 64, 227 (1989)
  • • Ayella, A. et al.: Nut. Res., 30, 762 (1989)
  • • Pianjing, P. et al.: J. Agric. Food Chem., 59, 212 (1989)
  • • Buck, K. et al.: Am. J. Clinic. Nut., 92, 141 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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