Glucoraphanin

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Systematic / IUPAC Name: 1-S-[(1E)-5-(Methylsulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-β-D-glucopyranose

ID: Reference6146

Other Names: Sulforaphane glucosinolate;
1-Thio-1-[5-(methylsulfinyl)-N-(sulfooxy)pentanimidate]-β-D-glucopyranose ;
4-Methylsulfinylbutyl glucosinolate

Formula: C12H23NO10S3

Class: Endogenous Metabolites Natural Products/Medicines

Spectral Data

Glucoraphanin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 300
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers IT; FT
Last Modification 12/12/2016 8:31:58 AM
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Identificators

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
InChI Key GMMLNKINDDUDCF-RFOBZYEESA-N
Canonical SMILES CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CAS 21414415
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Other Names Sulforaphane glucosinolate;
1-Thio-1-[5-(methylsulfinyl)-N-(sulfooxy)pentanimidate]-β-D-glucopyranose ;
4-Methylsulfinylbutyl glucosinolate

In Other Databases

ChemSpider 7827557
PubChem 9548634
Wikipedia Glucoraphanin