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CHEBI:169429 - Doxorubicin-semiquinone

ChEBI IDCHEBI:169429
ChEBI NameDoxorubicin-semiquinone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H31NO11
Net Charge-2
Average Mass545.541
Monoisotopic Mass545.19081
SMILESCOc1cccc2c1C([O-])c1c(O)c3c(c(O)c1C2[O-])CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1
InChIInChI=1S/C27H31NO11/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/h3-5,10,13,15,17,22-23,25,29,31,33,35-36H,6-9,28H2,1-2H3/q-2
InChIKeyIYWNYPIEHPQZQA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Doxorubicin-semiquinone (CHEBI:169429) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,10,12-tetrahydro-5H-tetracene-5,12-diolate
Manual XrefsDatabases
HMDB0060822HMDB