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 No supplier information found for this compound.
Download Molfile XML SDF
Formula C27H30NO11
Net Charge +1
Average Mass 544.52720
Monoisotopic Mass 544.18134
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