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4-methoxyglucobrassicin

MNXM10215 is deprecated and here replaced by MNXM1104977
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104977 Image of MNXM1104977
referencechebi:1890
formulaC17H22N2O10S2
global charge0
mol weight478.501
InChIKeyIIAGSABLXRZUSE-UFRBAHOGSA-N
InChIInChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1
SMILESCOC1=C2C(CC(=NOS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CNC2=CC=C1
MNX internals
InChI (mnx)InChI=1/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12?/t11-,14-,15+,16-,17+/m1/s1 Image of MNXM1104977
SMILES (mnx)[CH3:1][O:27][C:10]1=[CH:4][CH:2]=[CH:3][C:9]2=[C:13]1[C:8]([CH2:5][C:12](=[N:19][O:29][S:31]([OH:24])(=[O:25])=[O:26])[S:30][C@H:17]1[C@H:16]([OH:23])[C@@H:15]([OH:22])[C@H:14]([OH:21])[C@@H:11]([CH2:7][OH:20])[O:28]1)=[CH:6][NH:18]2
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

CHEBI:1890
chebi:1890
IIAGSABLXRZUSE-UFRBAHOGSA-N 		4-methoxyglucobrassicin
1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
4-Methoxy-3-indolylmethyl glucosinolate
4-Methoxyglucobrassicin
4-Moimg
4-methoxy-3-indolylmethylglucosinolate
4-methoxyindol-3-ylmethylglucosinolate

kegg.compound:C08423
keggC:C08423
IIAGSABLXRZUSE-UFRBAHOGSA-N 		4-Methoxyglucobrassicin
4-Methoxy-3-indolylmethyl glucosinolate

CHEBI:62725
chebi:62725
IIAGSABLXRZUSE-UFRBAHOGSA-M 		4-methoxyglucobrassicin(1-)
1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
4-methoxyglucobrassicin anion

CHEBI:182639
chebi:182639
IIAGSABLXRZUSE-UHFFFAOYSA-N 		[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulooxyethanimidothioate

keggC:M_C08423 		secondary/obsolete/fantasy identifier