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28757-27-9

28757-27-9 | 4H-1-Benzopyran-4-one, 5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-

CAS No: 28757-27-9 Catalog No: AG002WD0 MDL No:MFCD20275043

Product Description

Catalog Number:
AG002WD0
Chemical Name:
4H-1-Benzopyran-4-one, 5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-
CAS Number:
28757-27-9
Molecular Formula:
C21H20O10
Molecular Weight:
432.3775
MDL Number:
MFCD20275043
IUPAC Name:
7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
InChI:
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
InChI Key:
ZFPMFULXUJZHFG-QNDFHXLGSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

Properties

Complexity:
675  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
432.106g/mol
Formal Charge:
0
Heavy Atom Count:
31  
Hydrogen Bond Acceptor Count:
10  
Hydrogen Bond Donor Count:
6  
Isotope Atom Count:
0
Molecular Weight:
432.381g/mol
Monoisotopic Mass:
432.106g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6  

Literature

Title Journal
[Study on chemical constituents of the Ixeris chinensis]. Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials 20111101
Structural and enzymatic characterization of Os3BGlu6, a rice beta-glucosidase hydrolyzing hydrophobic glycosides and (1->3)- and (1->2)-linked disaccharides. Plant physiology 20090901

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