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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:MS-681b
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Accession:CHEBI:205228 term browser browse the term
Synonyms:exact_synonym: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-(4-aminobutylamino)propylamino]-3-phenylpropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide
 related_synonym: Formula=C59H90N12O9;   InChI=1S/C59H90N12O9/c1-11-58(9,69-49(74)40(3)64-52(77)56(5,6)71-53(78)57(7,8)68-50(75)46(65-41(4)72)36-43-27-18-14-19-28-43)54(79)63-39-48(73)67-47(37-44-29-20-15-21-30-44)51(76)70-59(10,12-2)55(80)66-45(35-42-25-16-13-17-26-42)38-62-34-24-33-61-32-23-22-31-60/h13-21,25-30,40,45-47,61-62H,11-12,22-24,31-39,60H2,1-10H3,(H,63,79)(H,64,77)(H,65,72)(H,66,80)(H,67,73)(H,68,75)(H,69,74)(H,70,76)(H,71,78)/t40-,45-,46-,47-,58-,59-/m0/s1;   InChIKey=VZDJIKIRSZPOGN-MRQLTWONSA-N;   SMILES=O=C(N[C@H](CNCCCNCCCCN)CC1=CC=CC=C1)[C@@](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@](NC(=O)[C@@H](NC(=O)C(NC(=O)C(NC(=O)[C@@H](NC(=O)C)CC2=CC=CC=C2)(C)C)(C)C)C)(CC)C)CC3=CC=CC=C3)(CC)C
 xref: Chemspider:8924057


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19899
    chemical entity 19897
      group 19849
        organic group 19011
          amino-acid residue 11452
            peptide 11452
              oligopeptide 1361
                MS-681b 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19899
    subatomic particle 19897
      composite particle 19897
        hadron 19897
          baryon 19897
            nucleon 19897
              atomic nucleus 19897
                atom 19897
                  main group element atom 19836
                    p-block element atom 19836
                      carbon group element atom 19776
                        carbon atom 19772
                          organic molecular entity 19772
                            heteroorganic entity 19536
                              organochalcogen compound 19296
                                organooxygen compound 19214
                                  carbon oxoacid 18693
                                    carboxylic acid 18690
                                      carboacyl group 17731
                                        univalent carboacyl group 17731
                                          carbamoyl group 17576
                                            carboxamide 17576
                                              peptide 11452
                                                oligopeptide 1361
                                                  MS-681b 0
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