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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:Simocyclinone D8
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Accession:CHEBI:205859 term browser browse the term
Synonyms:exact_synonym: [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-(2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl)oxan-4-yl] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
 related_synonym: Formula=C46H42ClNO18;   InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30?,38-,41?,43?,44?,45?,46?/m1/s1;   InChIKey=PLEGMCYXNQPJNV-TYXWGSLYSA-N;   SMILES=ClC1=C2OC(=O)C(NC(=O)/C=C/C=C/C=C/C=C/C(=O)O[C@H]3[C@H](OC(=O)C)[C@H](O[C@H](C3)C4=C(O)C5=C(C(=O)C67C8(O)C(=O)C=C(C)CC8(O)CC(C7(C5O)O6)O)C=C4)C)=C(C2=CC=C1O)O
 xref: Chemspider:78445593


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Term Annotations click to browse term
  CHEBI ontology 26089
    chemical entity 26068
      molecular entity 26046
        polyatomic entity 25926
          molecule 25295
            cyclic compound 24299
              aromatic compound 23938
                organic aromatic compound 23938
                  phenylpropanoid 12165
                    coumarins 4498
                      hydroxycoumarin 365
                        Simocyclinone D8 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 26089
    subatomic particle 26064
      composite particle 26064
        hadron 26064
          baryon 26064
            nucleon 26064
              atomic nucleus 26064
                atom 26064
                  main group element atom 25891
                    p-block element atom 25891
                      carbon group element atom 25478
                        carbon atom 25437
                          organic molecular entity 25437
                            organic molecule 25250
                              organic cyclic compound 24298
                                organic heterocyclic compound 22334
                                  oxacycle 20040
                                    benzopyran 12758
                                      1-benzopyran 12494
                                        chromenes 4785
                                          chromenone 4728
                                            coumarins 4498
                                              hydroxycoumarin 365
                                                Simocyclinone D8 0
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