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Gluconapin

CAT: 0013-GTR19242102-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242102-02Size:100 mg
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Description
Gluconapin is a glucosinolate precursor to the anticancer compound sulforaphane. Research applications include studying isothiocyanate biosynthesis in vitro and investigating its in vivo effects on lipid metabolism, such as the reduction of diet-induced hypertriglyceridemia in murine models.
CAS Number
19041-09-9
Field of Research
Metabolism Research
Smiles
S (C (=NOS (=O) (=O) O) CCC=C) [C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C11H19NO9S2
Molecular Weight
373.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Gluconapin

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxypent-4-enimidothioate has been reported in Sisymbrium septulatum, Brassica oleracea, and other organisms with data available.

CAS Number19041-09-9
PubChem CID9548620
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxypent-4-enimidothioate
Molecular FormulaC11H19NO9S2
Molecular Weight373.4
XLogP-0.8
Topological Polar Surface Area200
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count23
Formal Charge0
Complexity518
SMILES
C=CCC/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/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
InChIKey
PLYQBXHVYUJNQB-BZVDQRPCSA-N
Chemical Structure
2D Structure
2D structure of Gluconapin
CAS: 19041-09-9
CID: 9548620
Formula: C11H19NO9S2
MW: 373.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight373.4
XLogP3-0.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass373.05012353
Monoisotopic Mass373.05012353
Topological Polar Surface Area200 Ų
Heavy Atom Count23
Formal Charge0
Complexity518
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N10346AGluconapin
T82301-01Gluconapin potassium
HY-N10346Gluconapin (potassium)
JH918618GLUCONAPIN POTASSIUM SALT (P)
84553Gluconapin Potassium Salt Reference Standard, 90%

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