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1041134-19-3 molecular structure
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disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-oxo-3-[4-(sulfonatooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate

ChemBase ID: 165359
Molecular Formular: C21H16Na2O13S
Molecular Mass: 554.38848
Monoisotopic Mass: 554.01070013
SMILES and InChIs

SMILES:
c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)OS(=O)(=O)[O-])O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)[O-])O)O)O.[Na+].[Na+]
Canonical SMILES:
[O-]C(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OS(=O)(=O)[O-])[C@H]([C@H]([C@@H]1O)O)O.[Na+].[Na+]
InChI:
InChI=1S/C21H18O13S.2Na/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30;;/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30);;/q;2*+1/p-2/t16-,17-,18+,19-,21+;;/m0../s1
InChIKey:
VHQPHYREJFCKGH-DSGPYVBMSA-L

Cite this record

CBID:165359 http://www.chembase.cn/molecule-165359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-oxo-3-[4-(sulfonatooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate
IUPAC Traditional name
disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-oxo-3-[4-(sulfonatooxy)phenyl]chromen-7-yl}oxy)oxane-2-carboxylate
Synonyms
4-Oxo-3-[4-(sulfooxy)phenyl]-4H-1-benzopyran-7-yl β-D-Glucopyranosiduronic Acid Sodium Salt
Daidzein 7-β-D-Glucuronide 4'-Sulfate Disodium Salt
CAS Number
1041134-19-3
PubChem SID
162259492
PubChem CID
23643385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D103525 external link Add to cart
PubChem 23643385 external link
Data Source Data ID Price
TRC
D103525 external link Add to cart Please log in.
Data Source Data ID
PubChem 23643385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.4241087  H Acceptors 12 
H Donor LogD (pH = 5.5) -4.6410756 
LogD (pH = 7.4) -5.556441  Log P -1.7960066 
Molar Refractivity 121.421 cm3 Polarizability 44.82302 Å3
Polar Surface Area 212.01 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
165-167°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 - D103525 external link
Mixed conjugate of dietary phytoestrogen.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Adlercreutz, H;., et al.: J. Steroid Mol. Biol., 52, 97 (1995)
  • • Kinjo, J., et al.: Biol. Pharm. Bull., 27, 185 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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