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Desulfo Glucoraphanin

CAT: 0572-TRC-D297910-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D297910-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
287966-62-5
Synonyms
1-Thio-1-[N-hydroxy-5-(methylsulfinyl)pentanimidate] β-D-Glucopyranose; 4-Methylsulfinylbutyldesulfoglucosinolate;
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CS(=O)CCCC\C(=N/O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Molecular Formula
C12 H23 N O7 S2
Molecular Weight
357.44
InChI
InChI=1S/C12H23NO7S2/c1-22(19)5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)20-12/h7,9-12,14-18H,2-6H2,1H3/b13-8+/t7-,9-,10+,11-,12+,22?/m1/s1
Additionnal Information
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1E)-N-hydroxy-5-methylsulfinyl-pentanimidothioate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Desulfo Glucoraphanin
CAS Number287966-62-5
PubChem CID71315835
IUPAC Name[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-5-methylsulfinylpentanimidothioate
Molecular FormulaC12H23NO7S2
Molecular Weight357.4
XLogP-1.5
Topological Polar Surface Area184
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count22
Formal Charge0
Complexity396
SMILES
CS(=O)CCCC/C(=N/O)/S[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O
InChI
InChI=1S/C12H23NO7S2/c1-22(19)5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)20-12/h7,9-12,14-18H,2-6H2,1H3/b13-8-/t7?,9-,10+,11?,12+,22?/m1/s1
InChIKey
UYHMVWFYYZIVOP-RUAQSNJLSA-N
Chemical Structure
2D Structure
2D structure of Desulfo Glucoraphanin
CAS: 287966-62-5
CID: 71315835
Formula: C12H23NO7S2
MW: 357.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.4
XLogP3-1.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass357.09159442
Monoisotopic Mass357.09159442
Topological Polar Surface Area184 Ų
Heavy Atom Count22
Formal Charge0
Complexity396
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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