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245084-07-5 molecular structure
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(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 169606
Molecular Formular: C21H18O11
Molecular Mass: 446.36102
Monoisotopic Mass: 446.0849114
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)occ(c2=O)c1ccc(cc1)O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)O)O)O
Canonical SMILES:
OC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChIKey:
NHEBJNCJBWUPCK-ZFORQUDYSA-N

Cite this record

CBID:169606 http://www.chembase.cn/molecule-169606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
Genistein-4'-glucuronide
4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-3-yl)phenyl β-D-Glucopyranosiduronic Acid
Genistein 4'-β-D-Glucuronide
CAS Number
245084-07-5
PubChem SID
162263738
PubChem CID
45782816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G349990 external link Add to cart
PubChem 45782816 external link
Data Source Data ID Price
TRC
G349990 external link Add to cart Please log in.
Data Source Data ID
PubChem 45782816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1858854  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.1936554 
LogD (pH = 7.4) -3.161339  Log P 1.1290789 
Molar Refractivity 103.6947 cm3 Polarizability 40.819016 Å3
Polar Surface Area 183.21 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Yellow Solid expand Show data source
Melting Point
152-154°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
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G349990 external link
Genistein (G350000) metabolite.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hosoda, K., et al.: Drug Metab. Disposition, 36, 1485 (2008)
  • • Bursztyka, J., et al.: Food Chem., Toxicol., 46, 939 (2008)
  • • Hosoda, K., et al.: Anal. Bioanal. Chem., 397, 1563 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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