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

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glucoiberverin(1-)

MNXM55138 is deprecated and here replaced by MNXM1371926
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1371926
reference	chebi:5407
formula	C₁₁H₂₀NO₉S₃
global charge	-1
mol weight	406.48
InChIKey	ZCZCVJVUJGULMO-IIPHORNXSA-M
InChI	InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1
SMILES	CSCCC/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/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
SMILES (mnx)	[CH3:1][S:22][CH2:4][CH2:2][CH2:3]/[C:7](=[N:12]/[O:21][S:24]([OH:17])(=[O:18])=[O:19])[S:23][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)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:5407 chebi:5407 ZCZCVJVUJGULMO-IIPHORNXSA-M	glucoiberverin(1-) 1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose 3-methylthiopropylglucosinolate Glucoiberverin
seed.compound:cpd05324 seedM:cpd05324 ZCZCVJVUJGULMO-IIPHORNXSA-M	Glucoiberverin 3-(methylsulfanyl)propyl-glucosinolate 3-(methylthio)propyl-glucosinolate 3-Methylthiopropyl glucosinolate 3-methylthiopropyl-glucosinolate glucoiberverin
CHEBI:79326 chebi:79326 ZCZCVJVUJGULMO-IIPHORNXSA-N	glucoiberverin 1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose 3-Methylthiopropyl glucosinolate
metacyc.compound:3-METHYLTHIOPROPYL-GLUCOSINOLATE metacycM:3-METHYLTHIOPROPYL-GLUCOSINOLATE ZCZCVJVUJGULMO-IIPHORNXSA-M	glucoiberverin 3-(methylsulfanyl)propyl-glucosinolate 3-(methylthio)propyl-glucosinolate glucoibervirin
seedM:M_cpd05324	secondary/obsolete/fantasy identifier