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neoglucobrassicin

MNXM19840 is deprecated and here replaced by MNXM732207
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM732207 Image of MNXM732207
referencechebi:27506
formulaC17H22N2O10S2
global charge0
mol weight478.501
InChIKeyPKKMITFKYRCCOL-CMZRPVNOSA-N
InChIInChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1
SMILESCON1C=C(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21
MNX internals
InChI (mnx)InChI=1/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13?/t12-,14-,15+,16-,17+/m1/s1 Image of MNXM732207
SMILES (mnx)[CH3:1][O:27][N:19]1[CH:7]=[C:9]([CH2:6][C:13](=[N:18][O:29][S:31]([OH:24])(=[O:25])=[O:26])[S:30][C@H:17]2[C@H:16]([OH:23])[C@@H:15]([OH:22])[C@H:14]([OH:21])[C@@H:12]([CH2:8][OH:20])[O:28]2)[C:10]2=[CH:4][CH:2]=[CH:3][CH:5]=[C:11]21
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:27506
chebi:27506
PKKMITFKYRCCOL-CMZRPVNOSA-N 		neoglucobrassicin
1-Methoxy-3-indolylmethyl glucosinolate
1-Methoxy-3-indolylmethylglucosinolate
1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
1-methoxyindol-3-ylmethylglucosinolate
MIMG
Neoglucobrassicin

kegg.compound:C08424
keggC:C08424
PKKMITFKYRCCOL-CMZRPVNOSA-N 		Neoglucobrassicin
1-Methoxy-3-indolylmethyl glucosinolate

CHEBI:64965
chebi:64965
PKKMITFKYRCCOL-CMZRPVNOSA-M 		neoglucobrassicin(1-)
1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
neoglucobrassicin anion

chebi:25494
chebi:7503
keggC:M_C08424 		secondary/obsolete/fantasy identifier