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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:ajugalactone
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Accession:CHEBI:27984 term browser browse the term
Definition:A 12-oxo steroid that has formula C29H40O8.
Synonyms:exact_synonym: (22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione
 related_synonym: Formula=C29H40O8;   InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1;   InChIKey=LLPOMLNTBDOEOC-LYUHEGIFSA-N;   SMILES=[H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C
 alt_id: CHEBI:22276;   CHEBI:2526
 xref: Beilstein:7400413;   CAS:42975-12-2;   KEGG:C08810;   KNApSAcK:C00003642


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Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 903
    chemical entity 903
      atom 888
        nonmetal atom 847
          carbon atom 829
            organic molecular entity 829
              lipid 238
                steroid 96
                  steroid lactone 2
                    ajugalactone 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 903
    subatomic particle 888
      composite particle 888
        hadron 888
          baryon 888
            nucleon 888
              atomic nucleus 888
                atom 888
                  main group element atom 857
                    p-block element atom 854
                      carbon group element atom 830
                        carbon atom 829
                          organic molecular entity 829
                            organic group 392
                              organic divalent group 390
                                organodiyl group 390
                                  carbonyl group 389
                                    carbonyl compound 389
                                      carboxylic ester 234
                                        lactone 157
                                          steroid lactone 2
                                            ajugalactone 0
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