CHEBI:31522 - Doxorubicin hydrochloride

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ChEBI Name Doxorubicin hydrochloride
ChEBI ID CHEBI:31522
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formulae C27H29NO11.HCl
C27H30ClNO11
Net Charge 0
Average Mass 579.981
Monoisotopic Mass 579.15074
InChI InChI=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
InChIKey MWWSFMDVAYGXBV-RUELKSSGSA-N
SMILES C1=CC(=C2C(=C1)C(C=3C(C2=O)=C(C4=C(C3O)C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)(C(CO)=O)O)O)=O)OC.Cl
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via anthracycline )
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ChEBI Ontology
Outgoing Doxorubicin hydrochloride (CHEBI:31522) is a anthracycline (CHEBI:48120)
Synonym Source
Doxorubicin hydrochloride KEGG COMPOUND
Manual Xref Database
D01275 KEGG DRUG
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Registry Number Type Source
25316-40-9 CAS Registry Number KEGG COMPOUND
Last Modified
06 March 2017