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

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AL-321

	Properties	Image
MNX_ID	MNXM40493
reference	chebi:81004
formula	C₂₀H₂₁NO₃S
global charge	0
mol weight	355.459
InChIKey	FZKKPKRWTSYXLF-UHFFFAOYSA-N
InChI	InChI=1S/C20H21NO3S/c1-20(2,15-6-4-3-5-7-15)13-24-16-10-8-14(9-11-16)12-17-18(22)21-19(23)25-17/h3-11,17H,12-13H2,1-2H3,(H,21,22,23)
SMILES	CC(C)(COC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C20H21NO3S/c1-20(2,15-6-4-3-5-7-15)13-24-16-10-8-14(9-11-16)12-17-18(22)21-19(23)25-17/h3-11,17H,12-13H2,1-2H3,(H,21,22,23)/t17?
SMILES (mnx)	[CH3:1][C:20]([CH3:2])([CH2:13][O:24][C:16]1=[CH:11][CH:9]=[C:14]([CH2:12][CH:17]2[C:18]([OH:22])=[N:21][C:19](=[O:23])[S:25]2)[CH:8]=[CH:10]1)[C:15]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1

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
Identifier	Description
seed.compound:cpd17465 seedM:cpd17465 CHEBI:81004 chebi:81004 kegg.compound:C17303 keggC:C17303 FZKKPKRWTSYXLF-UHFFFAOYSA-N	AL-321 5-(4-(2-Methyl-2-phenylpropoxy)benzyl)thiazolidine-2,4-dione
keggC:M_C17303 seedM:M_cpd17465	secondary/obsolete/fantasy identifier