Sinigrin

CAT: 0931-T2S0712-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T2S0712-01Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

3952-98-5

Target

Antioxidant, Apoptosis, Akt, p38 MAPK, mTOR, Antifungal, AMPK, PPAR, PI3K, Interleukin, ROS, Antibacterial, CDK

Related Pathways

Immunology/Inflammation, PI3K/Akt/mTOR signaling, MAPK, Cytoskeletal Signaling, Chromatin/Epigenetic, Cell Cycle/Checkpoint, Microbiology/Virology, DNA Damage/DNA Repair, Apoptosis, Oxidation-Reduction, Metabolism

Purity

0.9993

Bioactivity

Sinigrin is the major thioglucoside in Cruciferae with anti-adipogenic properties. It was used as reference material in the isolation and characterization procedure of mustard oleoresins.Sinigrin has potent antioxidant, antitumor, and anti-inflammatory effects.

Smiles

O=S(ON=C(CC=C)S[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)([O-])=O.[K+]

Molecular Formula

C10H16KNO9S2

Molecular Weight

397.45

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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

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View on PubChem Raw 3D data

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

Alternative Products

Catalog	Name
sc-215856	(-) -Sinigrin
S9057-01	Sinigrin
HY-N0404R	Sinigrin (Standard)
TRC-S487913-50MG	Sinigrin Monohydrate
HY-N2423-01	Sinigrin (hydrate)
371977	Sinigrin discontinued
300980	Sinigrin hydrate

Sinigrin

Chemical Information

Alternative Products

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