AG00286B

20229-56-5 | 4H-1-Benzopyran-4-one, 2-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-3,5,7-trihydroxy-

AG00286B

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CAS Number	20229-56-5
Catalog Number	AG00286B(AGN-PC-0WAIHV)
Chemical Name	4H-1-Benzopyran-4-one, 2-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-3,5,7-trihydroxy-
EC Number	243-614-6
IUPAC Name	3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
InChI	InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
InChI Key	OIUBYZLTFSLSBY-HMGRVEAOSA-N
MDL Number	MFCD00221723
Molecular Formula	C21H20O12
Molecular Weight	464.3763
SMILES	O=C1C(=C(C2C=CC(=C(C=2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC2=CC(=CC(=C21)O)O)O
UNII	K2B74751XI
Synonyms	quercetin-4'-glucoside, spiraeoside, Spiraeoside, Spiraein, 20229-56-5, Spiraeosid, Quercetin 4'-glucoside, Spiraein (Acacia), Quercetin 4'-O-glucoside, Quercetin-4'-glucoside, UNII-K2B74751XI, EINECS 243-614-6, CHEMBL402947, CHEBI:75839, K2B74751XI, quercetin 4'-O-beta-D-glucopyranoside, 2-(4-(beta-D-Glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-, Spireoside, 4H-1-Benzopyran-4-one, 2-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-3,5,7-trihydroxy-, AC1NSZXI, Quercetin 4'-b-D-glucoside, Spireoside (6CI,7CI,8CI), SCHEMBL1155660, Spiraeoside, analytical standard, CTK8G3187, DTXSID00174078, OIUBYZLTFSLSBY-HMGRVEAOSA-N, Quercetin 4'-O-beta-D-glucoside, ZINC4349687, BDBM50362884, MFCD00221723, API0004223, MCULE-3523271321, NCGC00163625-01, LS-39680, SC-88040, FT-0645061, 3,3',4',5,7-Pentahydroxyflavone 4'-glucoside, Quercetin 4 inverted exclamation marka-glucoside, 229S565, J-013135, Quercetin 4 inverted exclamation marka-O-|A-D-glucopyranoside, 2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside, 3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-Pentahydroxyflavone 4 inverted exclamation marka-glucoside, 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one, 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, 4H-1-Benzopyran-4-one, 2-[4-(.beta.-D-glucopyranosyloxy)-3-hydroxyphenyl]-3,5,7-trihydroxy-, C21H20C12, C21H20O12, CID5320844, C21-H20-C12, C080613, 2-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-3,5,7-trihydroxy-4H-1-benzopyran-4-one,

Complexity	758
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	464.095g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	464.379g/mol
Monoisotopic Mass	464.095g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	207A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number