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

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mezlocillin

	Properties	Image
MNX_ID	MNXM157963
reference	chebi:6919
formula	C₂₁H₂₅N₅O₈S₂
global charge	0
mol weight	539.592
InChIKey	YPBATNHYBCGSSN-VWPFQQQWSA-N
InChI	InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1
SMILES	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O

MNX internals

InChI (mnx)	InChI=1/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1
SMILES (mnx)	[CH3:1][C:21]1([CH3:2])[C@H:14]([C:18](=[O:29])[OH:30])[N:26]2[C:16](=[O:28])[C@@H:13]([N:22]=[C:15]([C@@H:12]([C:11]3=[CH:7][CH:5]=[CH:4][CH:6]=[CH:8]3)[N:23]=[C:19]([N:24]3[CH2:9][CH2:10][N:25]([S:36]([CH3:3])(=[O:33])=[O:34])[C:20]3=[O:32])[OH:31])[OH:27])[C@H:17]2[S:35]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:6919 chebi:6919 YPBATNHYBCGSSN-VWPFQQQWSA-N	mezlocillin (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid Mezlin Mezlocillin mezlocilina mezlocilline mezlocillinum
kegg.compound:C07221 keggC:C07221 YPBATNHYBCGSSN-VWPFQQQWSA-N	Mezlin Mezlocillin
seed.compound:cpd04458 seedM:cpd04458 YPBATNHYBCGSSN-VWPFQQQWSA-M	Mezlin Mezlocillin mezlocillin
kegg.drug:D05021 keggD:D05021 YPBATNHYBCGSSN-VWPFQQQWSA-N	Mezlocillin (USAN/INN)
sabiork.compound:9335 sabiorkM:9335 YPBATNHYBCGSSN-VWPFQQQWSA-N	Mezlocillin sodium Mezlocillin
hmdb:HMDB0015083 YPBATNHYBCGSSN-VWPFQQQWSA-N	Mezlocillin (2S,5R,6R)-3,3-Dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (2S,5R,6R)-3,3-Dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2S,5R,6R)-3,3-Dimethyl-6-{[(2R)-2-({[3-(methylsulphonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (2S,5R,6R)-3,3-Dimethyl-6-{[(2R)-2-({[3-(methylsulphonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2S,5R,6R)-6-[(2R)-2-[(3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 6b-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate 6b-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid 6b-{(2R)-2-[3-(methanesulphonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate 6b-{(2R)-2-[3-(methanesulphonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid 6beta-{(2R)-2-[3-(methanesulphonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate 6beta-{(2R)-2-[3-(methanesulphonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid Bay F 1353 Bay-F 1353 Bayer brand OF mezlocillin sodium (sterile) Bayf 1353 Baypen Curasan brand OF mezlocillin sodium (sterile) Melocin Meslocillin Mezlin Mezlocilina Mezlocillin sodium Mezlocilline Mezlocillinum Sodium, mezlocillin mezlocillin
metacyc.compound:CPD-21142 metacycM:CPD-21142 YPBATNHYBCGSSN-VWPFQQQWSA-M	mezlocillin
CHEBI:52066 chebi:52066 YPBATNHYBCGSSN-VWPFQQQWSA-M	mezlocillin(1-) (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate
hmdb:HMDB15083 keggC:M_C07221 keggD:M_D05021 seedM:M_cpd04458	secondary/obsolete/fantasy identifier