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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:viteagnusin I
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Accession:CHEBI:91270 term browser browse the term
Definition:A labdane diterpenoid that is isolated from the fruits of Vitex agnus-castus.
Synonyms:exact_synonym: (1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate
 related_synonym: Formula=C22H34O6;   InChI=1S/C22H34O6/c1-13-11-16(27-14(2)23)18-20(3,4)8-6-9-21(18,5)22(13,26)10-7-15-12-17(24)28-19(15)25/h12-13,16,18-19,25-26H,6-11H2,1-5H3/t13-,16-,18+,19?,21+,22-/m1/s1;   InChIKey=ZHDFOHJIRGVVGC-XEBAKSHNSA-N;   SMILES=C(CC1=CC(OC1O)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O
 xref: PMID:21163339;   Reaxys:21884257


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    role 0
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        food additive 0
          food acidity regulator 0
            acetic acid 0
              acetate ester 0
                viteagnusin I 0
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
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                atom 0
                  main group element atom 0
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                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            heteroorganic entity 0
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                                organooxygen compound 0
                                  carbon oxoacid 0
                                    carboxylic acid 0
                                      monocarboxylic acid 0
                                        acetic acid 0
                                          acetate ester 0
                                            viteagnusin I 0
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