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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 22355
        role 22341
          biological role 22340
            antimicrobial agent 19692
              anthracycline antibiotic 7694
                doxorubicin 7690
                  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 66
                  4'-epidoxorubicinium 0
                  nemorubicin 5
    Path 2
    Term Annotations click to browse term
      CHEBI ontology 22355
        subatomic particle 22350
          composite particle 22350
            hadron 22350
              baryon 22350
                nucleon 22350
                  atomic nucleus 22350
                    atom 22350
                      main group element atom 22239
                        main group molecular entity 22239
                          s-block molecular entity 21861
                            hydrogen molecular entity 21779
                              hydrides 20817
                                organic hydride 20365
                                  organic fundamental parent 20365
                                    hydrocarbon 19923
                                      cyclic hydrocarbon 17967
                                        arene 17948
                                          polycyclic arene 17734
                                            ortho-fused polycyclic arene 10092
                                              acene 7934
                                                tetracene 7931
                                                  doxorubicin 7690
                                                    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 66
                                                    4'-epidoxorubicinium 0
                                                    nemorubicin 5
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