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CHEBI:201460 - Doxorubicinol hydrochloride

ChEBI IDCHEBI:201460
ChEBI NameDoxorubicinol hydrochloride
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H31NO11.HCl
Net Charge0
Average Mass582.002
Monoisotopic Mass581.16639
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C27H31NO11.ClH/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;1H
InChIKeyORLHIGGRLIJIIM-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Doxorubicinol hydrochloride (CHEBI:201460) is a anthracycline (CHEBI:48120)
IUPAC Name 
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
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