AG000UDI

130405-40-2 | Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester

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CAS Number	130405-40-2
Catalog Number	AG000UDI(AGN-PC-0PJ7X7)
Chemical Name	Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
IUPAC Name	[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
InChI	InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
InChI Key	LSHVYAFMTMFKBA-CTNGQTDRSA-N
MDL Number	MFCD00214258
Molecular Formula	C22H18O10
Molecular Weight	442.3723
SMILES	OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC2=C1)C1=CC(O)=C(O)C=C1
UNII	0KT1FO6VO6
Synonyms	catechin gallate, (-)-Catechin gallate, 130405-40-2, (2S,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate, catechin gallate, UNII-0KT1FO6VO6, ent-Catechin 3-O-gallate, 0KT1FO6VO6, CHEMBL129451, CHEBI:76131, MFCD00214258, (2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate), (2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, (-)-Catechin gallate(CG), (-)-CATECHINGALLATE, Catechin gallate, (-)-, CCRIS 9303, Catechin gallateCG, (?)-Catechin gallate, AC1O4WEY, (-)-catechin 3-o-gallate, (-)-catechin-3-o-gallate, SCHEMBL4639342, CTK8B7907, DTXSID70156528, Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, HY-N0356, ZINC8681494, (-)-CG, 5561AA, ANW-58915, BDBM50135169, LMPK12020091, AKOS016002019, CS-3758, AJ-57906, RT-011852, FT-0664410, ST24034089, KS-00001810, A12027, S00277, 405C402, Q-100119, (-)-Catechin gallate; 3-(3,4,5-trihydroxybenzoate), (-)-Catechin gallate, >=98% (HPLC), from green tea, [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate, [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, 3,4,5-Trihydroxy-benzoic acid (2S,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester, 3,4,5-Trihydroxybenzoic Acid (2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl Ester, Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2S-trans)-, catechingallate, Epicatechin gallate, C22H18O10, ACN-046995, CID6419835, CG,

Complexity	649
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	442.09g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	442.376g/mol
Monoisotopic Mass	442.09g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	177A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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