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

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brequinar

	Properties	Image
MNX_ID	MNXM1129781
reference	chebi:177387
formula	C₂₃H₁₅F₂NO₂
global charge	0
mol weight	375.374
InChIKey	PHEZJEYUWHETKO-UHFFFAOYSA-N
InChI	InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
SMILES	CC1=C(C(=O)O)C2=CC(F)=CC=C2N=C1C1=CC=C(C2=C(F)C=CC=C2)C=C1

MNX internals

InChI (mnx)	InChI=1/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
SMILES (mnx)	[CH3:1][C:13]1=[C:21]([C:23](=[O:27])[OH:28])[C:18]2=[C:20]([CH:11]=[CH:10][C:16]([F:24])=[CH:12]2)[N:26]=[C:22]1[C:15]1=[CH:9][CH:7]=[C:14]([C:17]2=[CH:4][CH:2]=[CH:3][CH:5]=[C:19]2[F:25])[CH:6]=[CH:8]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:177387 chebi:177387 PHEZJEYUWHETKO-UHFFFAOYSA-N	brequinar 6-fluoro-2-(2'-fluoro-1,1'-biphenyl-4-yl)-3-methylquinoline-4-carboxylic acid 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid 6-fluoro-2-(2'-fluoro[biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid 6-fluoro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-quinoline-4-carboxylic acid 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid biphenquinate brequinarum
hmdb:HMDB0249377 PHEZJEYUWHETKO-UHFFFAOYSA-N	Brequinar 6-fluoro-2-(2'-fluoro-1,1'-Biphenyl-4-yl)-3-methyl-4-quinolinecarboxylic acid 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid Brequinar potassium Brequinar sodium DuP 785 DuP-785
CHEBI:177870 chebi:177870 PHEZJEYUWHETKO-UHFFFAOYSA-M	brequinar(1-) 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylate 6-fluoro-2-(2'-fluoro[biphenyl]-4-yl)-3-methylquinoline-4-carboxylate brequinar anion
chebi:41224	secondary/obsolete/fantasy identifier