AG0035XB

1257-08-5 | (-)-Epicatechingallate

AG0035XB

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CAS Number	1257-08-5
Catalog Number	AG0035XB(AGN-PC-0PI4N1)
Chemical Name	(-)-Epicatechingallate
EC Number	603-088-4
IUPAC Name	[(2R,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-TZIWHRDSSA-N
MDL Number	MFCD00075936
Molecular Formula	C22H18O10
Molecular Weight	442.3723
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)C=C(C1O)O
UNII	92587OVD8Z
Synonyms	epicatechin gallate, epicatechin gallate, (2R-cis)-isomer, epicatechin-3-gallate, epicatechin-3-galloyl ester, epicatechin-3-O-gallate, (-)-Epicatechin gallate, 1257-08-5, Epicatechin gallate, (-)-Epicatechin-3-O-gallate, L-Epicatechin gallate, (-)-epicatechingallate, (-)-Epicatechin-3-gallate, epicatechin monogallate, (-)-Epicatechin 3-O-gallate, Teatannin, Epicatechol, gallate, UNII-92587OVD8Z, 3-O-Galloylepicatechin, 3-Gallate(-)-Epicatechol, NSC 636594, (-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallate, CHEMBL36327, (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, ECG, CHEBI:70255, LSHVYAFMTMFKBA-TZIWHRDSSA-N, 92587OVD8Z, C22H18O10, MFCD00075936, epicatechin gallate, (2R-cis)-isomer, Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-cis)-, (-)-ECG, (-)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate, (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate, [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate, [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, epicatechin-3-O-gallate, epi-Catechin 3-O-gallate, Epicatechol, gallate (6CI), NSC636594, (-)epicatechingallate, Epicatechin 3-gallate, Spectrum_000314, SpecPlus_000275, (-) epicatechin gallate, Spectrum2_000165, Spectrum3_000246, Spectrum4_001540, Spectrum5_000080, epicatechin gallate (ECG), (-)-Epicatechin gallate,, AC1L32YN, (-)-Epicatechin 3-gallate, (?)-Epicatechin 3-gallate, 3-Galloyl-(-)-epicatechin, SCHEMBL39047, BSPBio_001632, KBioGR_001980, KBioSS_000794, SPECTRUM210238, (-)-Epicatechin-3-gallate,, DivK1c_006371, SPBio_000029, AC1Q5X10, MEGxp0_000810, (-)-epi-Catechin 3-O-gallate, (-)-Epicatechin-3-O-gallate,, CTK8E0233, Epicatechol, 3-gallate, (-)-, KBio1_001315, KBio2_000794, KBio2_003362, KBio2_005930, KBio3_001132, (?)-ECG, 3,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester, 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-N0002, ZINC3978503, BDBM50153015, CCG-38376, CE0014, LMPK12020090, AKOS015965216, AC-6037, AM84365, CS-3761, MCULE-8110076741, SDCCGMLS-0066549.P001, 3-Galloyl-(2R,3R)-(-)-Epicatechin, Epicatechol, 3-gallate, (-)- (8CI), NCGC00179135-01, AJ-47571, AN-48941, AS-15722, LS-38401, Q429, AB0017581, AX8001457, E0890, ST24033389, A12044, 257E085, C-22380, SR-05000002675, Q-200002, SR-05000002675-1, BRD-K50660797-001-01-0, BRD-K50660797-001-03-6, (-)-Epicatechin gallate, >=98% (HPLC), from green tea, UNII-T432289GYZ component LSHVYAFMTMFKBA-TZIWHRDSSA-N, Epicatechin gallate, primary pharmaceutical reference standard, [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl] 3,4,5-trihydroxybenzoate, (-)-cis-3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-Pentahydroxyflavane 3-gallate, (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, 3,4,5-Trihydroxy-benzoic acid (2R,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester, 3,4,5-Trihydroxybenzoic Acid (2R,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, (-)-cis-, NCGC00179135-03![(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, (-)-Catechin gallate, Epicatechin-3-galloyl ester, KST-1A0986, AR-1A2808, CID107905, ACN-035301, C22-H18-O10, B4965, 128585-96-6,

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

Lot Number