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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 19921
        role 19893
          biological role 19891
            antimicrobial agent 18273
              anthracycline antibiotic 7577
                doxorubicin 7573
                  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 19921
        subatomic particle 19919
          composite particle 19919
            hadron 19919
              baryon 19919
                nucleon 19919
                  atomic nucleus 19919
                    atom 19919
                      main group element atom 19865
                        p-block element atom 19865
                          carbon group element atom 19804
                            carbon atom 19801
                              organic molecular entity 19801
                                heteroorganic entity 19558
                                  organochalcogen compound 19317
                                    organooxygen compound 19233
                                      carbonyl compound 18951
                                        ketone 17197
                                          oxyketone 8916
                                            alpha-oxyketone 8916
                                              alpha-hydroxy ketone 8916
                                                primary alpha-hydroxy ketone 7797
                                                  doxorubicin 7573
                                                    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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