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Glucoiberin

CAT: 0013-GTR19228206-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228206-02Size:5 mg
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Description
Glucoiberin is a glucosinolate compound used as a research tool in life sciences. It is applied in studies of plant defense mechanisms, chemoprevention, and its bioactivity in both in vitro cellular models and in vivo experimental systems.
CAS Number
554-88-1
Smiles
S (C (=NOS (=O) (=O) O) CCCS (C) =O) [C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C11H21NO10S3
Molecular Weight
423.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Glucoiberin

Glucoiberin has been reported in Brassica oleracea, Brassica incana, and other organisms with data available.

CAS Number554-88-1
PubChem CID656543
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfinyl-N-sulfooxybutanimidothioate
Molecular FormulaC11H21NO10S3
Molecular Weight423.5
XLogP-2.4
Topological Polar Surface Area236
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count25
Formal Charge0
Complexity577
SMILES
CS(=O)CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/t6-,8-,9+,10-,11+,24?/m1/s1
InChIKey
PHYYADMVYQURSX-GEINXPCQSA-N
Chemical Structure
2D Structure
2D structure of Glucoiberin
CAS: 554-88-1
CID: 656543
Formula: C11H21NO10S3
MW: 423.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.5
XLogP3-2.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass423.03275939
Monoisotopic Mass423.03275939
Topological Polar Surface Area236 Ų
Heavy Atom Count25
Formal Charge0
Complexity577
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AAA55488-01Glucoiberin
QAA59234-01Glucoiberin potassium
HY-131371Glucoiberin (potassium)
20378Glucoiberin Potassium Salt Reference Standard, 85%

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