0886AB

Synopsis, Chemistry

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Also known as: Glucoraphanin, 21414-41-5, Glucorafanin, Sulforaphane glucosinolate, 4-(methylsulfinyl)butyl glucosinolate, Glucoraphani potassium salt

Molecular Formula

C₁₂H₂₃NO₁₀S₃

Molecular Weight

437.5 g/mol

InChI Key

GMMLNKINDDUDCF-RFOBZYEESA-N

[(E)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid is a natural product found in Arabidopsis thaliana and Brassica with data available.

1 2D Structure

0886AB

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate

2.1.2 InChI

InChI=1S/C12H23NO10S3/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/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1

2.1.3 InChI Key

GMMLNKINDDUDCF-RFOBZYEESA-N

2.1.4 Canonical SMILES

CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O

2.1.5 Isomeric SMILES

CS(=O)CCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Beta-d-glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-n-(sulfooxy)pentanimidate)

2. Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)valerohydroximate) No-(hydrogen Sulfate), Beta-d-

3. Glucoraphanin

2.2.2 Depositor-Supplied Synonyms

1. Glucoraphanin

2. 21414-41-5

3. Glucorafanin

4. Sulforaphane Glucosinolate

5. 4-(methylsulfinyl)butyl Glucosinolate

6. Glucoraphani Potassium Salt

7. Ccris 9055

8. Schembl16653150

9. Dtxsid90894071

10. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1e)-5-methylsulfinyl-n-sulfooxypentanimidothioate

11. Hy-n4068

12. Mfcd08460269

13. Akos015951184

14. Cs-7914

15. Db15436

16. Ac-34412

17. A879116

18. (((5-(methylsulfinyl)-1-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)thio)pentylidene)amino)oxy)sulfonic Acid

2.3 Create Date

2006-10-04

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₃NO₁₀S₃
Molecular Weight	437.5 g/mol
XLogP3	-2.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	10
Exact Mass	437.04840945 g/mol
Monoisotopic Mass	437.04840945 g/mol
Topological Polar Surface Area	236 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	593
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1