CHEBI:169429 - Doxorubicin-semiquinone

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Doxorubicin-semiquinone
ChEBI ID CHEBI:169429
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H31NO11
Net Charge -2
Average Mass 545.542
Monoisotopic Mass 545.19081
InChI InChI=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
InChIKey IYWNYPIEHPQZQA-UHFFFAOYSA-N
SMILES O(C1CC(O)(CC2=C1C(O)=C3C(=C2O)C([O-])C4=C(C3[O-])C(OC)=CC=C4)C(=O)CO)C5OC(C(O)C(N)C5)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
HMDB0060822 HMDB
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