AG00IEB3

87-81-0 | (3S,4S,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one

AG00IEB3

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CAS Number	87-81-0
Catalog Number	AG00IEB3(AGN-PC-0WAM1R)
Chemical Name	(3S,4S,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one
IUPAC Name	(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
InChI	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
InChI Key	BJHIKXHVCXFQLS-PQLUHFTBSA-N
MDL Number	MFCD00134449
Molecular Formula	C6H12O6
Molecular Weight	180.1559
SMILES	O=C([C@@H](O)[C@@H](O)[C@H](O)CO)CO
UNII	T7A20Y888Y
Synonyms	D-tagatose, tagatose, tagatose, (alpha-D)-isomer, tagatose, (beta-D)-isomer, tagatose, (D)-isomer, tagatose, (DL)-isomer, 87-81-0, (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one, lyxo-2-Hexulose, Tagatose, D-, D(-)-Tagatose, D-(-)-Tagatose, keto-D-tagatose, 17598-81-1, Tagatose [NF], UNII-T7A20Y888Y, D-lyxo-hex-2-ulose, EINECS 201-772-3, MFCD00134449, T7A20Y888Y, Tagatose (NF), Fructon, D(-)-Tagatose, 99+%, Sorbin, xylo-Hexulose, L-Sorbinose, DL-Tagatose, Naturlose, Hex-2-ulose, d-lyxo-hexulose, L-xylo-2-Hexulose, L-(-)-Sorbose, delta-Fructose, Beta-delta-fructose, delta-(-)-Fructose, Beta-delta-fructofuranose, AC1L3NED, AC1Q5BDT, Beta-delta-arabino-hexulose, SCHEMBL4035, L-(-)-Sorbose 99%, l(-) sorbose for biochemistry, BIFS0115, CHEBI:47693, CTK0H2144, BJHIKXHVCXFQLS-PQLUHFTBSA-N, ZX-AFC000304, ZINC2516866, D-(-)-Tagatose, >=98.5%, ANW-38910, GC2963, D-(-)-Tagatose, analytical standard, AKOS015856492, AKOS015902493, API0002186, DB04936, RTR-027599, KS-000001P4, NCGC00248704-01, AJ-36987, AK117291, AS-44378, CJ-08736, K571, SC-11376, AX8022951, DB-057024, LS-148515, TR-027599, FT-0625619, D09007, M-2625, 134T449, W-200517, I14-19939, I14-54678, Tagatose, United States Pharmacopeia (USP) Reference Standard, D-Tagatose, Tagatose, fructose, levulose, sorbose, Erythrohexulose, Sorbinose, beta-Levulose, lyxo-Hexulose, D-fructose, L-sorbose, beta-D-Fructose, L-xylo-Hexulose, beta-Fruit sugar, D-Tag, D-lyxo-2-Hexulose, L(-)-Sorbose, beta-D-fructofuranose, alpha-L-Sorbopyranose, D-(-)-Fructose, beta-D-Arabino-hexulose, D-Tagatose, 98% 250mg, C6H12O6, D-Tagatose, 99% - 1G 1g, CID92092, AR-1I7052, C6-H12-O6, ACN-055469, L-1,3,4,5,6-Pentahydroxyhexan-2-one, T1501, 77156-82-2, fru, TAG,

Complexity	147
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	180.063g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	180.156g/mol
Monoisotopic Mass	180.063g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	118A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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