Interquim comes from an international group of 50 companies active in the pharma, hospital, diagnostics, fine chemicals & feed sectors.

Contact Supplier

Rusan Pharma: Over 30 years of specializing in the treatment of Addiction and Pain Management.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

DIGITAL CONTENT

1 NEWS #PharmaBuzz

media
1 NEWS #PharmaBuzz

REF. STANDARDS & IMPURITIES

2 Others

otherSolutions
2 Others

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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

Glucoraphanin

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