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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 21797
        role 21776
          biological role 21774
            antimicrobial agent 18387
              anthracycline antibiotic 7495
                doxorubicin 7488
                  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 54
                  4'-epidoxorubicinium 0
                  nemorubicin 5
    Path 2
    Term Annotations click to browse term
      CHEBI ontology 21797
        subatomic particle 21783
          composite particle 21783
            hadron 21783
              baryon 21783
                nucleon 21783
                  atomic nucleus 21783
                    atom 21783
                      main group element atom 21700
                        p-block element atom 21700
                          carbon group element atom 21516
                            carbon atom 21416
                              organic molecular entity 21416
                                organic group 19991
                                  organic divalent group 19979
                                    organodiyl group 19979
                                      carbonyl group 19972
                                        carbonyl compound 19972
                                          ketone 17858
                                            oxyketone 8839
                                              alpha-oxyketone 8839
                                                alpha-hydroxy ketone 8839
                                                  primary alpha-hydroxy ketone 7677
                                                    doxorubicin 7488
                                                      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 54
                                                      4'-epidoxorubicinium 0
                                                      nemorubicin 5
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