CAS No.: 87-81-0 — (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (塔格糖)

1. Primary Information

English name:	(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CAS No.:	87-81-0
Molecular formula:	C₆H₁₂O₆
Molecular weight:	180.16 g/mol
SMILES:	C(C(C(C(C(=O)CO)O)O)O)O
Structural class:
Other identifiers:	D-tagatose tagatose tagatose, (alpha-D)-isomer tagatose, (beta-D)-isomer tagatose, (D)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	160	RT	in stock	-
Kehua Intelligence	250mg	BR，98%	76	RT	in stock	-
Kehua Intelligence	1g	BR，98%	168	RT	in stock	-
Kehua Intelligence	5g	BR，98%	560	RT	in stock	-
Kehua Intelligence	25g	BR，98%	1120	RT	in stock	-
Kehua Intelligence	100g	BR，98%	3040	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 23 0 1 0 0 0 0 0999 V2000 -0.3204 1.9899 -1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 0.5448 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 1.9353 1.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -1.8881 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 0.3571 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -2.3054 -0.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 1.1720 0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5434 0.0201 -0.3301 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6659 0.7559 0.8394 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0061 -0.8273 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.1268 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 -1.6276 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 1.8313 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -0.5996 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 0.2375 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -1.2711 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 -0.2321 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 2.2479 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -1.8936 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.9571 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 1.1245 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 2.4550 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -2.4018 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -2.1228 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

4.2 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

4.3 InChIKey

BJHIKXHVCXFQLS-PQLUHFTBSA-N

4.4 Canonical SMILES

C(C(C(C(C(=O)CO)O)O)O)O

4.5 Isomeric SMILES

C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)