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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:9-deacetoxyfumigaclavine C
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Accession:CHEBI:65724 term browser browse the term
Definition:An ergot alkaloid that is ergoline substituted by a 2-methylbut-3-en-2-yl group at position 2 and methyl groups at positions 6 and 8 (the 8beta stereoisomer). It is isolated from an endophytic fungus, Aspergillus fumigatus, and exhibits potent cytotoxicity against human leukemia cells (K562).
Synonyms:exact_synonym: (8beta)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergoline
 related_synonym: Formula=C21H28N2;   InChI=1S/C21H28N2/c1-6-21(3,4)20-16-11-18-15(10-13(2)12-23(18)5)14-8-7-9-17(22-20)19(14)16/h6-9,13,15,18,22H,1,10-12H2,2-5H3/t13-,15-,18-/m1/s1;   InChIKey=GXEMWNLJOIOIIM-DDUZABMNSA-N;   SMILES=[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C)C(C)(C)C=C
 xref: PMID:19256529;   Reaxys:19760285


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                      s-block molecular entity 0
                        hydrogen molecular entity 0
                          hydrides 0
                            inorganic hydride 0
                              pnictogen hydride 0
                                nitrogen hydride 0
                                  azane 0
                                    ammonia 0
                                      organic amino compound 0
                                        polyamine 0
                                          diamine 0
                                            ergoline 0
                                              fumigaclavine C 0
                                                9-deacetoxyfumigaclavine C 0
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