AG00IC31

7061-54-3 | 1-Propanone,1-[2-(b-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-,dihydrate

AG00IC31

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CAS Number	7061-54-3
Catalog Number	AG00IC31(AGN-PC-0TYE8N)
Chemical Name	1-Propanone,1-[2-(b-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-,dihydrate
IUPAC Name	1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;dihydrate
InChI	InChI=1S/C21H24O10.2H2O/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10;;/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2;2*1H2/t16-,18-,19+,20-,21-;;/m1../s1
InChI Key	XQWBNXSENPTIDY-YXMARJSJSA-N
MDL Number	MFCD00006591
Molecular Formula	C21H28O12
Molecular Weight	472.4398
SMILES	O=C(C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C=C1O)CCC3=CC=C(O)C=C3.[H]O[H].[H]O[H]
UNII	CRK54BIJ5D
Synonyms	Phlorizin dihydrate, 7061-54-3, Phloridzin dihydrate, UNII-CRK54BIJ5D, MFCD00149438, CRK54BIJ5D, AK119797, Phloridzin dihydrate, 99%, SCHEMBL8861774, KS-00000R2I, C21H24O10.2H2O, C21H28O12, AKOS015895414, DS-5771, Phloridzin dihydrate, analytical standard, AX8245213, ST24048910, 149P438, Q-100786, Phloretin 2 inverted exclamation marka-|A-D-glucoside, Phloridzin dihydrate, from apple wood, >=99% (HPLC), Phloretin 2 inverted exclamation marka-|A-D-glucopyranoside, 1-[2-(|A-D-Glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone, 1-(2,4-dihydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)-3-(4-hydroxyphenyl)propan-1-one dihydrate, 1-[2-(beta-D-Glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone dihydrate, 1-Propanone,1-[2-(b-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-,dihydrate, Phloridzin, Phlorizindihydrate, Phlorizin, dihydrate, Phloridzin dihydrate [MI], CID9912668, CID 9912668, P032, 2'-(beta-D-Glucopyranosyloxy)-4',6'-dihydroxy-3-(4-hydroxyphenyl)propiophenone, 1-Propanone, 1-(2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, dihydrate, 1-Propanone, 1-(2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, hydrate (1:2), 1-Propanone, 1-[2-(.beta.-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-, dihydrate,

Complexity	581
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	472.158g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	9
Isotope Atom Count	0
Molecular Weight	472.443g/mol
Monoisotopic Mass	472.158g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	179A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

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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