CHEBI:64816 - doxorubicin(1+)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name doxorubicin(1+)
ChEBI ID CHEBI:64816
Definition An anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C27H30NO11
Net Charge +1
Average Mass 544.52720
Monoisotopic Mass 544.182
InChI 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/p+1/t10-,13-,15-,17-,22+,27-/m0/s1
InChIKey AOJJSUZBOXZQNB-TZSSRYMLSA-O
SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
ChEBI Ontology
Outgoing doxorubicin(1+) (CHEBI:64816) is a anthracycline cation (CHEBI:64678)
doxorubicin(1+) (CHEBI:64816) is conjugate acid of doxorubicin (CHEBI:28748)
Incoming doxorubicin (CHEBI:28748) is conjugate base of doxorubicin(1+) (CHEBI:64816)
IUPAC Name
(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-α-L-lyxo-hexopyranoside
Synonyms Sources
doxorubicin UniProt
doxorubicin cation ChEBI
Registry Number Type Source
5898339 Reaxys Registry Number Reaxys
Last Modified
19 June 2012