Sinigrin

CAT: 0926-FS36342-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-FS36342-01Size:50 mg

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CAS Number

3952-98-5

MDL Number

MFCD00006616

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+]

Molecular Formula

C10H16NO9S2·K

Molecular Weight

397.47 g/mol

Controlled

Chemical Information

Sinigrin

sinigrin has been reported in Brassica oleracea with data available.

CAS Number	3952-98-5
PubChem CID	6911854
IUPAC Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate
Molecular Formula	C10H17NO9S2
Molecular Weight	359.4
XLogP	-1.1
Topological Polar Surface Area	200
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Heavy Atom Count	22
Formal Charge	0
Complexity	503

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

InChI

InChI=1S/C10H17NO9S2/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)/b11-6+/t5-,7-,8+,9-,10+/m1/s1

InChIKey

PHZOWSSBXJXFOR-PTGZALFTSA-N

Chemical Structure

2D Structure

CAS: 3952-98-5

CID: 6911854

Formula: C10H17NO9S2

MW: 359.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	359.4
XLogP3	-1.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	359.03447347
Monoisotopic Mass	359.03447347
Topological Polar Surface Area	200 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	503
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	1
Compound Is Canonicalized	Yes