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Glucoraphenin potassium

CAT: 0931-TN7337-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7337-01Size:10 mg
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CAS Number
108844-81-1
Target
Others
Related Pathways
Others
Bioactivity
Glucoraphenin potassium, the primary orally active glucosinolate found in radish sprouts, catalyzes the induction of xenobiotic metabolizing enzymes (XMEs) . It is hydrolyzed by the enzyme myrosinase into sulforaphene, which is associated with anticancerogenic effects [1] [2].
Smiles
S(C(CCC=CS(C)=O)=NOS(=O)(=O)O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K]
Molecular Formula
C12H20KNO10S3
Molecular Weight
473.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Potassium(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1E,4Z)-5-methanesulfinyl-1-[(sulfooxy)imino]pent-4-en-1-yl]sulfanyl}oxane-3,4,5-triol
CAS Number108844-81-1
PubChem CID137699563
IUPAC Namepotassium [(E)-[(E)-5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate
Molecular FormulaC12H20KNO10S3
Molecular Weight473.6
Topological Polar Surface Area239
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count27
Formal Charge0
Complexity638
SMILES
CS(=O)/C=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+]
InChI
InChI=1S/C12H21NO10S3.K/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12;/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21);/q;+1/p-1/b5-3+,13-8+;/t7-,9-,10+,11-,12+,25?;/m1./s1
InChIKey
SPAAOAFFSVKBJP-FXSHFZPUSA-M
Chemical Structure
2D Structure
2D structure of Potassium(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1E,4Z)-5-methanesulfinyl-1-[(sulfooxy)imino]pent-4-en-1-yl]sulfanyl}oxane-3,4,5-triol
CAS: 108844-81-1
CID: 137699563
Formula: C12H20KNO10S3
MW: 473.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass472.98864084
Monoisotopic Mass472.98864084
Topological Polar Surface Area239 Ų
Heavy Atom Count27
Formal Charge0
Complexity638
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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