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

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phenoxymethylpenicillin

	Properties	Image
MNX_ID	MNXM159630
reference	chebi:27446
formula	C₁₆H₁₈N₂O₅S
global charge	0
mol weight	350.396
InChIKey	BPLBGHOLXOTWMN-MBNYWOFBSA-N
InChI	InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
SMILES	CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O

MNX internals

InChI (mnx)	InChI=1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
SMILES (mnx)	[CH3:1][C:16]1([CH3:2])[C@H:12]([C:15](=[O:21])[OH:22])[N:18]2[C:13](=[O:20])[C@@H:11]([N:17]=[C:10]([CH2:8][O:23][C:9]3=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]3)[OH:19])[C@H:14]2[S:24]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:27446 chebi:27446 BPLBGHOLXOTWMN-MBNYWOFBSA-N	phenoxymethylpenicillin (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylic acid 3,3-dimethyl-6beta-[(phenoxyacetyl)amino]penam-2alpha-carboxylic acid (PIN) 6-phenoxyacetamidopenicillanic acid Fenospen Oracillin PV Penicillin V V-Cillin fenoximetilpenicilina penicillin phenoxymethyl phenoxomethylpenicillin phenoxymethylenepenicillinic acid phenoxymethylpenicilline phenoxymethylpenicillinum
kegg.compound:C08126 keggC:C08126 BPLBGHOLXOTWMN-MBNYWOFBSA-N	Penicillin V
kegg.drug:D05411 keggD:D05411 BPLBGHOLXOTWMN-MBNYWOFBSA-N	Penicillin V (USP) Phenoxymethylpenicillin (INN) V-Cillin (TN)
hmdb:HMDB0014561 BPLBGHOLXOTWMN-MBNYWOFBSA-N	Penicillin V (2S,5R,6R)-3,3-DIMETHYL-7-oxo-6-(2-phenoxyacetamido)-4-thia-1- azabicyclo(3.2.0)heptane-2-carboxylIC ACID (2S,5R,6R)-3,3-DIMETHYL-7-oxo-6-(2-phenoxyacetamido)-4-thia-1- azabicyclo(3.2.0)heptane-2-carboxylate (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 6-Phenoxyacetamidopenicillanate 6-Phenoxyacetamidopenicillanic acid Apocillin Beromycin Beromycin, penicillin Berromycin, penicillin Betapen Fenospen Fenossimetilpenicillina Fenoximetilpenicilina Fenoxymethylpenicillin Oracillin PCV PV Pen VK Penicillin V potassium Penicillin V sodium Penicillin VK Penicillin beromycin Penicillin berromycin Penicillin phenoxymethyl Penicillin, phenoxymethyl Phenoximethylpenicillinum Phenoxomethylpenicillin Phenoxymethyl penicillin Phenoxymethylenepenicillinate Phenoxymethylenepenicillinic acid Phenoxymethylpenicillin Phenoxymethylpenicillin potassium Phenoxymethylpenicilline Phenoxymethylpenicillinic acid Phenoxymethylpenicillinic acid potassium salt Phenoxymethylpenicillinum Potassium, penicillin V Sodium, penicillin V V Cillin K V Sodium, penicillin V-Cillin V-Cillin K VCillin K Vegacillin penicillin V
sabiork.compound:10228 sabiorkM:10228 BPLBGHOLXOTWMN-MBNYWOFBSA-N	Penicillin V Phenoxymethylpenicillin
seed.compound:cpd05095 seedM:cpd05095 BPLBGHOLXOTWMN-MBNYWOFBSA-M	Penicillin V penicillin V phenoxymethylpenicillin
metacyc.compound:CPD-9196 metacycM:CPD-9196 BPLBGHOLXOTWMN-MBNYWOFBSA-M	penicillin V phenoxymethylpenicillin
CHEBI:51355 chebi:51355 BPLBGHOLXOTWMN-MBNYWOFBSA-M	phenoxymethylpenicillin(1-) 2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylate
hmdb:HMDB14561 chebi:25868 chebi:44947 chebi:7966 keggC:M_C08126 keggD:M_D05411 seedM:M_cpd05095	secondary/obsolete/fantasy identifier