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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 400
    chemical entity 400
      atom 400
        nonmetal atom 393
          carbon atom 380
            organic molecular entity 380
              lipid 105
                steroid 40
                  steroid lactone 22
                    ajugalactone 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 400
    subatomic particle 400
      composite particle 400
        hadron 400
          baryon 400
            nucleon 400
              atomic nucleus 400
                atom 400
                  main group element atom 393
                    p-block element atom 393
                      carbon group element atom 381
                        carbon atom 380
                          organic molecular entity 380
                            organic group 314
                              organic divalent group 313
                                organodiyl group 313
                                  carbonyl group 313
                                    carbonyl compound 313
                                      carboxylic ester 103
                                        lactone 43
                                          steroid lactone 22
                                            ajugalactone 0
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