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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 19918
        role 19894
          biological role 19892
            antimicrobial agent 18166
              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 62
                  4'-epidoxorubicinium 0
                  nemorubicin 7
    Path 2
    Term Annotations click to browse term
      CHEBI ontology 19918
        subatomic particle 19916
          composite particle 19916
            hadron 19916
              baryon 19916
                nucleon 19916
                  atomic nucleus 19916
                    atom 19916
                      main group element atom 19866
                        p-block element atom 19866
                          carbon group element atom 19811
                            carbon atom 19806
                              organic molecular entity 19806
                                organic group 18995
                                  organic divalent group 18969
                                    organodiyl group 18969
                                      carbonyl group 18922
                                        carbonyl compound 18922
                                          ketone 17210
                                            oxyketone 8903
                                              alpha-oxyketone 8903
                                                alpha-hydroxy ketone 8903
                                                  primary alpha-hydroxy ketone 7794
                                                    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 62
                                                      4'-epidoxorubicinium 0
                                                      nemorubicin 7
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