Home Other Building Blocks 6''-O-MALONYLGENISTIN

6''-O-MALONYLGENISTIN

CAS No.:
51011-05-3
Catalog Number:
AG00DB80
Molecular Formula:
C24H22O13
Molecular Weight:
518.4237
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Product Description
Catalog Number:
AG00DB80
Chemical Name:
6''-O-MALONYLGENISTIN
CAS Number:
51011-05-3
Molecular Formula:
C24H22O13
Molecular Weight:
518.4237
MDL Number:
MFCD30478891
IUPAC Name:
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
InChI:
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1
InChI Key:
FRAUJUKWSKMNJY-RSEYPYQYSA-N
SMILES:
OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
UNII:
2AUB85VT2K
Properties
Complexity:
882  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
518.106g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
6  
Isotope Atom Count:
0
Molecular Weight:
518.427g/mol
Monoisotopic Mass:
518.106g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
210A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6  
Literature
Title Journal
Kinetic modeling of malonylgenistin and malonyldaidzin conversions under alkaline conditions and elevated temperatures. Journal of agricultural and food chemistry 20070502
Properties