CAS No.: 3952-98-5 — Sinigrin potassium (黑芥子苷钾盐)

1. Primary Information

English name:	Sinigrin potassium
CAS No.:	3952-98-5
Molecular formula:	C₁₀H₁₆KNO₉S₂
Molecular weight:	397.5 g/mol
SMILES:	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]
Structural class:
Other identifiers:	myronate sinigrin sinigrin, monopotassium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	purity≥98%	800	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

Coming soon

4. International Nomenclature & Identifiers

4.1 IUPAC Name

potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

4.2 InChI

InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1

4.3 InChIKey

QKFAFSGJTMHRRY-OCFLFPRFSA-M

4.4 Canonical SMILES

C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]

4.5 Isomeric SMILES

C=CC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.5 -4.83013 0 0
M  V30 2 C 1 -5.69615 0 0
M  V30 3 C 2 -5.69615 0 0
M  V30 4 C 2.5 -4.83013 0 0
M  V30 5 N 3.5 -4.83013 0 0
M  V30 6 O 4 -3.9641 0 0
M  V30 7 S 5 -3.9641 0 0
M  V30 8 O 5 -4.9641 0 0
M  V30 9 O 6 -3.9641 0 0
M  V30 10 O 5 -2.9641 0 0 CHG=-1
M  V30 11 S 2 -3.9641 0 0
M  V30 12 C 2.5 -3.09808 0 0
M  V30 13 C 2 -2.23205 0 0
M  V30 14 C 2.5 -1.36603 0 0
M  V30 15 C 3.5 -1.36603 0 0
M  V30 16 C 4 -2.23205 0 0
M  V30 17 O 3.5 -3.09808 0 0
M  V30 18 C 5 -2.23205 0 0
M  V30 19 O 5.5 -1.36603 0 0
M  V30 20 O 4 -0.5 0 0
M  V30 21 O 2 -0.5 0 0
M  V30 22 O 1 -2.23205 0 0
M  V30 23 K 7 -0.5 0 0 CHG=1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 4 11
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 2 7 8
M  V30 9 2 7 9
M  V30 10 1 7 10
M  V30 11 1 11 12
M  V30 12 1 12 17
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 1 13 22
M  V30 16 1 14 15
M  V30 17 1 14 21
M  V30 18 1 15 16
M  V30 19 1 15 20
M  V30 20 1 16 17
M  V30 21 1 16 18
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END

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)

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)