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glucoerucin

MNXM55131 is deprecated and here replaced by MNXM1371280
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371280 Image of MNXM1371280
referencechebi:5404
formulaC12H22NO9S3
global charge-1
mol weight420.507
InChIKeyGKUMMDFLKGFCKH-AHMUMSBHSA-M
InChIInChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1
SMILESCSCCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1 Image of MNXM1371280
SMILES (mnx)[CH3:1][S:23][CH2:5][CH2:3][CH2:2][CH2:4]/[C:8](=[N:13]/[O:22][S:25]([OH:18])(=[O:19])=[O:20])[S:24][C@H:12]1[C@H:11]([OH:17])[C@@H:10]([OH:16])[C@H:9]([OH:15])[C@@H:7]([CH2:6][OH:14])[O:21]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:5404
chebi:5404
GKUMMDFLKGFCKH-AHMUMSBHSA-M 		glucoerucin
1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose
4-methylthiobutylglucosinolate
Glucoerucin
glucoerucin(1-)
hmdb:HMDB0038403
GKUMMDFLKGFCKH-AHMUMSBHSA-N 		Glucoerucin
4-(Methylsulfanyl) butyl glucosinolate
4-(Methylsulfanyl)butyl-glucosinolate
4-Methylthiobutyl glucosinolate
4-Methylthiobutyl glucosinolic acid
Glucoerusin
[(Z)-[5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxysulfonic acid
{[(Z)-[5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid

seed.compound:cpd05321
seedM:cpd05321
GKUMMDFLKGFCKH-AHMUMSBHSA-M 		Glucoerucin
4-(methylsulfanyl)butyl-glucosinolate
4-(methylthio)butyl-glucosinolate
4-Methylthiobutyl glucosinolate
4-methylthiobutyl glucosinolate
beta-D-glucopyranose, 1-thio-, 1-[5-(methylthio)-N-(sulfooxy)pentanimidate]
glucoerucin
glucopyranose, 1-thio-, 1-[5-(methylthio)valerohydroximate], NO-(hydrogen sulfate), beta-D-

CHEBI:79325
chebi:79325
GKUMMDFLKGFCKH-AHMUMSBHSA-N 		glucoerucin
1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose
4-Methylthiobutyl glucosinolate

metacyc.compound:CPDQT-281
metacycM:CPDQT-281
GKUMMDFLKGFCKH-AHMUMSBHSA-M 		glucoerucin
4-(methylsulfanyl)butyl-glucosinolate
4-(methylthio)butyl-glucosinolate

hmdb:HMDB38403
seedM:M_cpd05321 		secondary/obsolete/fantasy identifier