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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 21746
    chemical entity 21744
      atom 21732
        nonmetal atom 21625
          carbon atom 21353
            organic molecular entity 21353
              lipid 18465
                steroid 13234
                  steroid lactone 417
                    ajugalactone 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 21746
    subatomic particle 21732
      composite particle 21732
        hadron 21732
          baryon 21732
            nucleon 21732
              atomic nucleus 21732
                atom 21732
                  main group element atom 21647
                    p-block element atom 21647
                      carbon group element atom 21454
                        carbon atom 21353
                          organic molecular entity 21353
                            organic group 19931
                              organic divalent group 19918
                                organodiyl group 19918
                                  carbonyl group 19903
                                    carbonyl compound 19903
                                      carboxylic ester 16202
                                        lactone 10243
                                          steroid lactone 417
                                            ajugalactone 0
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