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Glucoerucin (potassium)

CAT: 0804-HY-N8445-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N8445-01Size:1 mg
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Description
Glucoerucin potassium is an aryl hydrocarbon receptor antagonist and is the 4-methylthio-butyl glucosinolate found in the seeds of Eruca sativa Mill[1].
CAS Number
15592-37-7
UNSPSC
12352005
Hazard Statement
H317
Target
Aryl Hydrocarbon Receptor
Type
Natural Products
Related Pathways
Immunology/Inflammation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/glucoerucin-potassium.html
Purity
99.73
Solubility
DMSO : 11.49 mg/mL (ultrasonic; warming)
Smiles
CSCCCC/C(S[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)=N/OS(=O)(O[K])=O
Molecular Formula
C12H22KNO9S3
Molecular Weight
459.60
Precautions
H317
References & Citations
[1]Gmelin R, et al. Isolierung von 4-Methylthiobutylglucosinolat (Glucoerucin) aus Samen von Eruca sativa Mill [Isolation of 4-methylthiobutylglucosinolate (glucoerucin) from seeds of Eruca sativa Mill]. Arch Pharm Ber Dtsch Pharm Ges. 1970 Apr;303 (4) :330-4.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

glucoerucin potassium salt
CAS Number15592-37-7
PubChem CID155293714
IUPAC Namepotassium [(E)-[5-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate
Molecular FormulaC12H22KNO9S3
Molecular Weight459.6
Topological Polar Surface Area228
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count26
Formal Charge0
Complexity531
SMILES
CSCCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]
InChI
InChI=1S/C12H23NO9S3.K/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12;/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20);/q;+1/p-1/b13-8+;/t7-,9-,10+,11-,12+;/m1./s1
InChIKey
CFTVNYXGWYKWFH-DHPXDJSUSA-M
Chemical Structure
2D Structure
2D structure of glucoerucin potassium salt
CAS: 15592-37-7
CID: 155293714
Formula: C12H22KNO9S3
MW: 459.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass459.00937628
Monoisotopic Mass459.00937628
Topological Polar Surface Area228 Ų
Heavy Atom Count26
Formal Charge0
Complexity531
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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