1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 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

2.1.3 InChI Key

QKFAFSGJTMHRRY-OCFLFPRFSA-M

2.1.4 Canonical SMILES

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

2.1.5 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+]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Myronate

2. Sinigrin

3. Sinigrin, Monopotassium Salt

2.2.2 Depositor-Supplied Synonyms

1. Sinigrin

2. 3952-98-5

3. Sinigrin Potassium Salt

4. (-)-sinigrin Hydrate

5. Schembl17239385

6. Hy-n0404

7. Mfcd00006616

8. Ccg-268622

9. Ac-34287

10. Cs-0008936

11. 64550-88-5

12. Q423248

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₆KNO₉S₂
Molecular Weight	397.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	396.99035492 g/mol
Monoisotopic Mass	396.99035492 g/mol
Topological Polar Surface Area	203 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	509
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Sinigrin

Sinigrin

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