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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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    Path 1
    Term Annotations click to browse term
      CHEBI ontology 20871
        role 20829
          biological role 20827
            antimicrobial agent 18581
              anthracycline antibiotic 7636
                doxorubicin 7632
                  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 64
                  4'-epidoxorubicinium 0
                  nemorubicin 7
    Path 2
    Term Annotations click to browse term
      CHEBI ontology 20871
        subatomic particle 20869
          composite particle 20869
            hadron 20869
              baryon 20869
                nucleon 20869
                  atomic nucleus 20869
                    atom 20869
                      main group element atom 20792
                        main group molecular entity 20792
                          s-block molecular entity 20587
                            hydrogen molecular entity 20571
                              hydrides 19700
                                organic hydride 19082
                                  organic fundamental parent 19082
                                    hydrocarbon 18737
                                      cyclic hydrocarbon 17333
                                        arene 17314
                                          polycyclic arene 17115
                                            ortho-fused polycyclic arene 9959
                                              acene 7856
                                                tetracene 7853
                                                  doxorubicin 7632
                                                    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 64
                                                    4'-epidoxorubicinium 0
                                                    nemorubicin 7
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