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glucoraphanin(1-)

MNXM8657 is deprecated and here replaced by MNXM740890
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM740890

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₁₂H₂₂NO₁₀S₃

charge

-1

mass

436.04113

reference

chebi:5415

InChIKey

GMMLNKINDDUDCF-BYNGITTOSA-M

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)/p-1/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1

SMILES

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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:5415 chebi:5415	glucoraphanin(1-) 1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose
kegg.compound:C08419 keggC:C08419	Glucoraphanin 4-Methylsulfinylbutyl glucosinolate
hmdb:HMDB0038404	Glucoraphanin 4-Methylsulfinylbutyl glucosinolate 4-Methylsulfinylbutyl glucosinolic acid 4-Methylsulphinylbutyl glucosinolate 4-Methylsulphinylbutyl glucosinolic acid Glucorafanin Sulforaphane glucosinolate [(Z)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate) {[(Z)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid
CHEBI:79311 chebi:79311	glucoraphanin 1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose 4-Methylsulfinylbutyl glucosinolate
hmdb:HMDB38404 keggC:M_C08419	secondary/obsolete/fantasy identifier