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

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methicillin

	Properties	Image
MNX_ID	MNXM157859
reference	chebi:6827
formula	C₁₇H₂₀N₂O₆S
global charge	0
mol weight	380.422
InChIKey	RJQXTJLFIWVMTO-TYNCELHUSA-N
InChI	InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
SMILES	COC1=CC=CC(OC)=C1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O

MNX internals

InChI (mnx)	InChI=1/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
SMILES (mnx)	[CH3:1][C:17]1([CH3:2])[C@H:12]([C:16](=[O:22])[OH:23])[N:19]2[C:14](=[O:21])[C@@H:11]([N:18]=[C:13]([C:10]3=[C:8]([O:24][CH3:3])[CH:6]=[CH:5][CH:7]=[C:9]3[O:25][CH3:4])[OH:20])[C@H:15]2[S:26]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:6827 chebi:6827 RJQXTJLFIWVMTO-TYNCELHUSA-N	methicillin (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylic acid 6beta-(2,6-dimethoxybenzamido)penicillanic acid Methicillin meticilina meticillin meticilline meticillinum
sabiork.compound:23691 sabiorkM:23691 kegg.compound:C07177 keggC:C07177 RJQXTJLFIWVMTO-TYNCELHUSA-N	Methicillin
seed.compound:cpd04426 seedM:cpd04426 RJQXTJLFIWVMTO-TYNCELHUSA-M	Methicillin Dimocillin Metacillin Methicillinum Methycillin methicillin
hmdb:HMDB0015541 RJQXTJLFIWVMTO-TYNCELHUSA-N	Meticillin (2,6-Dimethoxyphenyl)penicillin (2S,5R,6R)-6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2S,5R,6R)-6-[(2,6-Dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (2S,5R,6R)-6-[(2,6-Dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 6-(2,6-Dimethoxybenzamido)penicillanic acid 6b-(2,6-Dimethoxybenzamido)penicillanate 6b-(2,6-Dimethoxybenzamido)penicillanic acid 6beta-(2,6-Dimethoxybenzamido)penicillanate 6beta-(2,6-Dimethoxybenzamido)penicillanic acid 6beta-(2,6-dimethoxybenzamido)penicillanate 6beta-(2,6-dimethoxybenzamido)penicillanic acid CSL Brand OF methicillin sodium Dimethoxyphenyl penicillin Methicillin hydrate, monosodium salt Methicillin monohydrate, monosodium salt Methicillin sodium Methicillinum Methycillin Meticilina Meticilline Meticillinum Metin Penicillin, dimethoxyphenyl Staphcillin methicillin
CHEBI:52064 chebi:52064 RJQXTJLFIWVMTO-TYNCELHUSA-M	methicillin(1-) (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate 6beta-(2,6-dimethoxybenzamido)penicillanate
metacyc.compound:CPD-9220 metacycM:CPD-9220 RJQXTJLFIWVMTO-TYNCELHUSA-M	methicillin Dimocillin Metacillin Methicillinum Methycillin
hmdb:HMDB15541 keggC:M_C07177 seedM:M_cpd04426	secondary/obsolete/fantasy identifier