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

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flucloxacillin

	Properties	Image
MNX_ID	MNXM156097
reference	chebi:5098
formula	C₁₉H₁₇ClFN₃O₅S
global charge	0
mol weight	453.879
InChIKey	UIOFUWFRIANQPC-JKIFEVAISA-N
InChI	InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
SMILES	CC1=C(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C(C2=C(Cl)C=CC=C2F)=NO1

MNX internals

InChI (mnx)	InChI=1/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
SMILES (mnx)	[CH3:1][C:7]1=[C:10]([C:15](=[N:22][C@@H:13]2[C:16](=[O:26])[N:24]3[C@@H:14]([C:18](=[O:27])[OH:28])[C:19]([CH3:2])([CH3:3])[S:30][C@H:17]23)[OH:25])[C:12]([C:11]2=[C:8]([Cl:20])[CH:5]=[CH:4][CH:6]=[C:9]2[F:21])=[N:23][O:29]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:5098 chebi:5098 UIOFUWFRIANQPC-JKIFEVAISA-N	flucloxacillin (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylic acid Floxacillin Floxapen Flucloxacillin flucloxacilina flucloxacilline flucloxacillinum
kegg.drug:D04196 keggD:D04196 UIOFUWFRIANQPC-JKIFEVAISA-N	Floxacillin (USAN) Floxapen (TN) Flucloxacillin (INN)
seed.compound:cpd08555 seedM:cpd08555 UIOFUWFRIANQPC-JKIFEVAISA-M	Floxacillin Flucloxacillin
hmdb:HMDB0014446 UIOFUWFRIANQPC-JKIFEVAISA-N	Flucloxacillin (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2S,5R,6R)-6-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin Floxacillin Floxapen Flucloxacilina Flucloxacillin-sodium Flucloxacilline Flucloxacillinum Fluorochloroxacillin MFIPC flucloxacillin
sabiork.compound:13808 sabiorkM:13808 kegg.compound:C11748 keggC:C11748 UIOFUWFRIANQPC-JKIFEVAISA-N	Flucloxacillin Floxacillin
CHEBI:52037 chebi:52037 UIOFUWFRIANQPC-JKIFEVAISA-M	flucloxacillin(1-) (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate
hmdb:HMDB14446 keggC:M_C11748 keggD:M_D04196 seedM:M_cpd08555	secondary/obsolete/fantasy identifier