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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:phenoxymethylpenicillin benzathine
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Accession:CHEBI:31973 term browser browse the term
Definition:A benzathine(2+) salt that has formula C48H56N6O10S2.
Synonyms:exact_synonym: N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}
 related_synonym: DBED-penicillin V;   Formula=(C16H18N2O5S)2.C16H20N2;   Formula=C48H56N6O10S2;   InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(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;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1;   InChIKey=BBTOYUUSUQNIIY-ANPZCEIESA-N;   SMILES=[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O;   benzathine penicillin V;   benzathine-penicillin V (1:2);   dibenzylethylenediamine-penicillin V
 xref: CAS:5928-84-7;   KEGG:D02405;   Patent:US2820789


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Path 1
Term Annotations click to browse term
  CHEBI ontology 874
    chemical entity 874
      molecular entity 872
        ion 131
          anion 96
            salt 84
              organic salt 24
                benzathine(2+) salt 0
                  phenoxymethylpenicillin benzathine 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 874
    subatomic particle 859
      composite particle 859
        hadron 859
          baryon 859
            nucleon 859
              atomic nucleus 859
                atom 859
                  main group element atom 849
                    p-block element atom 846
                      carbon group element atom 822
                        carbon atom 821
                          organic molecular entity 821
                            organic group 391
                              organic divalent group 389
                                organodiyl group 389
                                  carbonyl group 388
                                    carbonyl compound 388
                                      carboxylic acid 266
                                        carboacyl group 165
                                          univalent carboacyl group 165
                                            carbamoyl group 162
                                              carboxamide 162
                                                lactam 22
                                                  beta-lactam 7
                                                    beta-lactam antibiotic 2
                                                      penams 1
                                                        penamcarboxylate 0
                                                          penicillinate anion 0
                                                            phenoxymethylpenicillin(1-) 0
                                                              phenoxymethylpenicillin benzathine 0
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