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CHEBI:31522 - Doxorubicin hydrochloride

ChEBI IDCHEBI:31522
ChEBI NameDoxorubicin hydrochloride
Stars
Last Modified6 March 2017
DownloadsMolfile
FormulaC27H29NO11.HCl
Net Charge0
Average Mass579.986
Monoisotopic Mass579.15074
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIInChI=1S/C27H29NO11.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/t10-,13-,15-,17-,22+,27-;/m0./s1
InChIKeyMWWSFMDVAYGXBV-RUELKSSGSA-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)
Doxorubicin hydrochloride (CHEBI:31522) is a anthracycline (CHEBI:48120)
Synonym  Source
Doxorubicin hydrochlorideKEGG COMPOUND
Manual XrefsDatabases
D01275KEGG DRUG
Registry NumbersSources
CAS:25316-40-9KEGG COMPOUND