AG003A1D

4233-96-9 | [(2S,3R)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-3,4-DIHYDRO-2H-CHROMEN-3-YL] 3,4,5-TRIHYDROXYBENZOATE

AG003A1D

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CAS Number	4233-96-9
Catalog Number	AG003A1D(AGN-PC-0WAJBF)
Chemical Name	[(2S,3R)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-3,4-DIHYDRO-2H-CHROMEN-3-YL] 3,4,5-TRIHYDROXYBENZOATE
IUPAC Name	[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
InChI	InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
InChI Key	WMBWREPUVVBILR-NQIIRXRSSA-N
MDL Number	MFCD00214298
Molecular Formula	C22H18O11
Molecular Weight	458.3717
SMILES	OC=1C=C(C(=O)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2)O)O)C2=CC(=C(C(=C2)O)O)O)C=C(C1O)O
UNII	IRW3C4Y31Q
Synonyms	gallocatechin gallate, gallocatechin-3-gallate, (-)-Gallocatechin gallate, 4233-96-9, (-)-Gallocatechol gallate, Gallocatechin gallate, UNII-IRW3C4Y31Q, (-)-gallocatechin-3-O-gallate, Gallocatechin gallate (Gcg), IRW3C4Y31Q, CHEMBL264938, MFCD00214298, (2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate, (2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate), [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2S-trans)-, Gallocatechin gallate, (-)-, CCRIS 9286, Gallocatechol, 3-gallate, (-)-, gallocatechin-gallate, AC1L57GG, SCHEMBL49461, CHEBI:95002, DTXSID20195144, GCG, HY-N0522, ZINC3870413, BDBM50236531, AKOS015901852, AC-6044, CS-7698, CC-00450, LS-38400, Q431, Gallocatechol, 3-gallate, (-)- (8CI), FT-0686614, N1665, N1899, KS-00001839, (-)-Gallocatechin gallate, analytical standard, A12056, 233G969, C-35363, Q-100471, BRD-K19216856-001-01-9, I14-14169, (-)-Gallocatechin gallate, from green tea, >=98% (HPLC), (2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, (2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, Benzoic acid,3,4,5-trihydroxy-,(2S,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-ylester, -Gallocatechingallate, EGCG, (-)-Gallocatechingallate, Gallocatechingallate(GCG), Gallocatechin 3-O-gallate, D07KXK, C22H18O11, CID199472, ACN-035526, C22-H18-O11,

Complexity	667
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	458.085g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	458.375g/mol
Monoisotopic Mass	458.085g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	197A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

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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