AG0024Z7

17685-04-0 | β-D-Glucopyranosiduronic acid, ethyl

AG0024Z7

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CAS Number	17685-04-0
Catalog Number	AG0024Z7(AGN-PC-0QAZT9)
Chemical Name	β-D-Glucopyranosiduronic acid, ethyl
IUPAC Name	(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI	InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1
InChI Key	IWJBVMJWSPZNJH-UQGZVRACSA-N
MDL Number	MFCD09037574
Molecular Formula	C8H14O7
Molecular Weight	222.1926
SMILES	CCO[C@@H]1O[C@H](C(O)=O)[C@H]([C@@H]([C@H]1O)O)O
Synonyms	ethyl beta-D-6-glucosiduronic acid, ethyl glucuronide, ethyl-beta-D-glucopyranosiduronic acid, ethylglucuronide, Ethyl glucuronide, Ethyl b-D-glucuronide, ethyl-beta-d-glucuronide, 17685-04-0, ethyl beta-D-glucopyranosiduronic acid, Ethyl beta-D-Glucuronide, ethylglucuronide, beta-D-Glucopyranosiduronic acid, ethyl, D-Ethyl glucuronide, Ethyl-beta-glucuronide, beta-D-Ethyl glucuronide, Ethyl |A-D-Glucuronide, SCHEMBL2760416, CHEBI:87248, Ethyl beta-D-glucopyranosiduronate, b-D-Glucopyranosiduronic acid,ethyl, ZINC5861416, MFCD09037574, AS-11182, (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid, Ethyl-beta-D-glucuronide, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material, Ethyl-beta-D-glucuronide, 10 mg/mL in methanol: water (1:1), certified reference material, ampule of 1 mL, Ethyl-beta-D-glucuronide, 100 mug/mL in methanol, ampule of 1 mL, certified reference material, Ethyl-?-D-Glucuronide, Ethyl beta-D-6-glucosiduronic acid, C8-H14-O7, Ethyl-beta-D-glucopyranosiduronic acid, CS-O-31220,

Complexity	231
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	222.074g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	222.193g/mol
Monoisotopic Mass	222.074g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	116A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H225-H301+H311+H331-H370
Packing Group	\N
Precautionary statements	P210-P260-P280-P301+P310-P311
UN Code	\N

Certificate of Analysis

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