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

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fiboflapon

	Properties	Image
MNX_ID	MNXM53342
reference	chebi:177852
formula	C₃₈H₄₃N₃O₄S
global charge	0
mol weight	637.846
InChIKey	DFQGDHBGRSTTHX-UHFFFAOYSA-N
InChI	InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)
SMILES	CCOC1=CC=C(C2=CC=C(CN3C4=C(C=C(OCC5=NC=C(C)C=C5)C=C4)C(SC(C)(C)C)=C3CC(C)(C)C(=O)O)C=C2)C=N1

MNX internals

InChI (mnx)	InChI=1/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)
SMILES (mnx)	[CH3:1][CH2:8][O:44][C:34]1=[N:40][CH:22]=[C:28]([C:27]2=[CH:13][CH:11]=[C:26]([CH2:23][N:41]3[C:32]4=[C:31]([CH:19]=[C:30]([O:45][CH2:24][C:29]5=[N:39][CH:21]=[C:25]([CH3:2])[CH:9]=[CH:15]5)[CH:16]=[CH:17]4)[C:35]([S:46][C:37]([CH3:3])([CH3:4])[CH3:5])=[C:33]3[CH2:20][C:38]([CH3:6])([CH3:7])[C:36](=[O:42])[OH:43])[CH:10]=[CH:12]2)[CH:14]=[CH:18]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
CHEBI:177852 chebi:177852 DFQGDHBGRSTTHX-UHFFFAOYSA-N	fiboflapon 3-[3-tert-butylsulanyl-1-[[4-(6-ethoxypyridin-3-yl)phenyl]methyl]-5-[(5-methylpyridin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
kegg.drug:D10069 keggD:D10069 DFQGDHBGRSTTHX-UHFFFAOYSA-N	Fiboflapon (USAN)
keggD:M_D10069	secondary/obsolete/fantasy identifier