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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:doxorubicin
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Accession:CHEBI:28748 term browser browse the term
Definition:An anthracycline antibiotic that has formula C27H29NO11.
Synonyms:exact_synonym: (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
 related_synonym: (1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside;   (8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione;   14-hydroxydaunomycin;   14-hydroxydaunorubicine;   Adriamycin;   Formula=C27H29NO11;   InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1;   InChIKey=AOJJSUZBOXZQNB-TZSSRYMLSA-N;   SMILES=COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO;   doxorubicine;   doxorubicinum
 alt_id: CHEBI:22270;   CHEBI:2496;   CHEBI:42031
 xref: CAS:23214-92-8;   DrugBank:DB00997;   Drug_Central:960;   KEGG:C01661;   KEGG:D03899;   LINCS:LSM-4062;   LIPID_MAPS_instance:LMPK13050001
 xref_mesh: MESH:D004317
 xref: PDBeChem:DM2
 cyclic_relationship: is_conjugate_base_of CHEBI:64816



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  • Term paths to the root
    Path 1
    Term Annotations click to browse term
      CHEBI ontology 20089
        role 20042
          biological role 20011
            antimicrobial agent 17818
              anthracycline antibiotic 7441
                doxorubicin 7425
                  1-O-demethyl-6-deoxydoxorubicin 0
                  3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin 1
                  4'-deoxy-4'-iododoxorubicin 0
                  4'-deoxy-4'-iododoxorubicinium 0
                  4'-epidoxorubicin 53
                  4'-epidoxorubicinium 0
                  nemorubicin 7
    Path 2
    Term Annotations click to browse term
      CHEBI ontology 20089
        subatomic particle 20058
          composite particle 20058
            hadron 20088
              baryon 20088
                nucleon 20088
                  atomic nucleus 20088
                    atom 20058
                      main group element atom 19960
                        p-block element atom 19990
                          carbon group element atom 19916
                            carbon atom 19909
                              organic molecular entity 19909
                                organic group 18988
                                  organic divalent group 18950
                                    organodiyl group 18974
                                      carbonyl group 18903
                                        carbonyl compound 18925
                                          ketone 17115
                                            oxyketone 8775
                                              alpha-oxyketone 8775
                                                alpha-hydroxy ketone 8783
                                                  primary alpha-hydroxy ketone 7659
                                                    doxorubicin 7425
                                                      1-O-demethyl-6-deoxydoxorubicin 0
                                                      3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin 1
                                                      4'-deoxy-4'-iododoxorubicin 0
                                                      4'-deoxy-4'-iododoxorubicinium 0
                                                      4'-epidoxorubicin 53
                                                      4'-epidoxorubicinium 0
                                                      nemorubicin 7
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