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4-Hydroxyglucobrassicin

MNXM10200 is deprecated and here replaced by MNXM1370918
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1370918 Image of MNXM1370918
referencekeggC:C08422
formulaC16H20N2O10S2
global charge0
mol weight464.474
InChIKeyCSMYCLLHRFFFLG-ABVFHMHLSA-N
InChIInChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11+/t10-,13-,14+,15-,16+/m1/s1
SMILESO=S(=O)(O)O/N=C(\CC1=CNC2=CC=CC(O)=C12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11+/t10-,13-,14+,15-,16+/m1/s1 Image of MNXM1370918
SMILES (mnx)[CH:1]1=[CH:2][C:8]2=[C:12]([C:7]([CH2:4]/[C:11](=[N:18]\[O:28][S:30]([OH:24])(=[O:25])=[O:26])[S:29][C@H:16]3[C@H:15]([OH:23])[C@@H:14]([OH:22])[C@H:13]([OH:21])[C@@H:10]([CH2:6][OH:19])[O:27]3)=[CH:5][NH:17]2)[C:9]([OH:20])=[CH:3]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

kegg.compound:C08422
keggC:C08422
CSMYCLLHRFFFLG-ABVFHMHLSA-N 		4-Hydroxyglucobrassicin
4-Hydroxy-3-indolylmethylglucosinolate

keggC:M_C08422 		secondary/obsolete/fantasy identifier