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

Feedback

(Z)-desulfoglucotropeolin

MNXM2115 is deprecated and here replaced by MNXM1368753
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1368753
reference	chebi:136422
formula	C₁₄H₁₉NO₆S
global charge	0
mol weight	329.374
InChIKey	QXWFHEDNDCNERW-RFEZBLSLSA-N
InChI	InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1
SMILES	OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N\O)[C@H](O)[C@@H](O)[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1
SMILES (mnx)	[CH:1]1=[CH:2][CH:4]=[C:8]([CH2:6]/[C:10](=[N:15]/[OH:20])[S:22][C@H:14]2[C@H:13]([OH:19])[C@@H:12]([OH:18])[C@H:11]([OH:17])[C@@H:9]([CH2:7][OH:16])[O:21]2)[CH:5]=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:136422 chebi:136422 QXWFHEDNDCNERW-RFEZBLSLSA-N	(Z)-desulfoglucotropeolin 1-S-[(1Z)-N-hydroxy-2-phenylethanimidoyl]-1-thio-beta-D-glucopyranose
kegg.compound:C01069 keggC:C01069 QXWFHEDNDCNERW-RFEZBLSLSA-N	Desulfoglucotropeolin
seed.compound:cpd00787 seedM:cpd00787 QXWFHEDNDCNERW-RFEZBLSLSA-N	Desulfoglucotropeolin benzyl-desulfoglucosinolate desulfoglucotropaeolin desulfoglucotropeolin
metacyc.compound:BENZYL-DESULFOGLUCOSINOLATE metacycM:BENZYL-DESULFOGLUCOSINOLATE QXWFHEDNDCNERW-RFEZBLSLSA-N	desulfoglucotropaeolin
keggC:M_C01069 seedM:M_cpd00787	secondary/obsolete/fantasy identifier