MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

gluconapin

MNXM8656 is deprecated and here replaced by MNXM740886
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM740886
reference	chebi:5411
formula	C₁₁H₁₈NO₉S₂
global charge	-1
mol weight	372.397
InChIKey	PLYQBXHVYUJNQB-IIPHORNXSA-M
InChI	InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1
SMILES	C=CCC/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/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
SMILES (mnx)	[CH2:1]=[CH:2][CH2:3][CH2:4]/[C:7](=[N:12]/[O:21][S:23]([OH:17])(=[O:18])=[O:19])[S:22][C@H:11]1[C@H:10]([OH:16])[C@@H:9]([OH:15])[C@H:8]([OH:14])[C@@H:6]([CH2:5][OH:13])[O:20]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:5411 chebi:5411 PLYQBXHVYUJNQB-IIPHORNXSA-M	gluconapin 1-S-[(1Z)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose 3-butenylglucosinolate Gluconapin but-3-enylglucosinolate gluconapin(1-)
seed.compound:cpd05327 seedM:cpd05327 PLYQBXHVYUJNQB-IIPHORNXSA-M	Gluconapin 3-Butenylglucosinolate 3-butenyl-glucosinolate 3-butenylglucosinolate 4-isothiocyanato-1-butene glucosinolate 4-isothiocyanato-1-butene-glucosinolate beta-D-glucopyranose, 1-thio-, 1-[N-(sulfooxy)-4-pentenimidate] but-3-enyl-glucosinolate but-3-enylglucosinolate gluconapin glucopyranose, 1-thio-, 1-(4-pentenohydroximate) NO-(hydrogen sulfate), beta-D-
CHEBI:79319 chebi:79319 PLYQBXHVYUJNQB-IIPHORNXSA-N	gluconapin 1-S-[(1Z)-N-(sulfooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose 3-Butenylglucosinolate
metacyc.compound:CPDQT-273 metacycM:CPDQT-273 PLYQBXHVYUJNQB-IIPHORNXSA-M	gluconapin 3-butenyl-glucosinolate 4-isothiocyanato-1-butene-glucosinolate but-3-enyl-glucosinolate
seedM:M_cpd05327	secondary/obsolete/fantasy identifier