AG00DB80

51011-05-3 | 6''-O-MALONYLGENISTIN

AG00DB80

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CAS Number	51011-05-3
Catalog Number	AG00DB80(AGN-PC-0S9F19)
Chemical Name	6''-O-MALONYLGENISTIN
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
MDL Number	MFCD30478891
Molecular Formula	C24H22O13
Molecular Weight	518.4237
SMILES	O=C1C=2C(=CC(O[C@@H]3O[C@H](COC(CC(O)=O)=O)[C@@H](O)[C@H](O)[C@H]3O)=CC2O)OC=C1C4=CC=C(O)C=C4
UNII	2AUB85VT2K
Synonyms	malonylgenistin, Malonylgenistin, Genistin Malonate, 6''-O-MALONYLGENISTIN, Genistin 6''-O-Malonate, UNII-2AUB85VT2K, 2AUB85VT2K, 51011-05-3, CHEBI:80372, 7-O-Glucosyl-6''-malonyl Genistein, 6''-Malonylgenistin, malonyl genistin, MEGxp0_000226, CHEMBL3426722, ACon0_001356, FRAUJUKWSKMNJY-RSEYPYQYSA-N, HY-N0917, ZINC14811803, AKOS030526829, CS-4241, MCULE-5193336941, FT-0668964, C16192, Genistein-7-o-beta-D-glucosyl-6''-o-malonate, genistein 7-O-beta-D-glucoside 6''-O-malonate, Malonyl genistin (constituent of soy isoflavones) [DSC], UNII-71B37NR06D component FRAUJUKWSKMNJY-RSEYPYQYSA-N, 5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)hexopyranoside, 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside, 7-[[6-O-(Carboxyacetyl)-|A-D-glucopyranosyl]oxy]-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, NCGC00385542-01!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, Propanedioic acid, 6'-ester with 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 1H-Indole-2-methanol, 5-chloro-, ACN-047617,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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