Biological and Environmental Research Ontology

Last uploaded: December 23, 2022

Id	http://purl.obolibrary.org/obo/CHEBI_31522 http://purl.obolibrary.org/obo/CHEBI_31522
Preferred Name	Doxorubicin hydrochloride
Synonyms	Doxorubicin hydrochloride
Type	http://www.w3.org/2002/07/owl#Class

label	Doxorubicin hydrochloride
prefLabel	Doxorubicin hydrochloride
database_cross_reference	CAS:25316-40-9 KEGG:D01275
notation	CHEBI:31522
in_subset	http://purl.obolibrary.org/obo/chebi#2_STAR
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
id	CHEBI:31522
charge	0
has_obo_namespace	chebi_ontology
formula	C27H29NO11.HCl C27H30ClNO11
subClassOf	http://purl.obolibrary.org/obo/CHEBI_48120
inchikey	MWWSFMDVAYGXBV-RUELKSSGSA-N
mass	579.981
monoisotopicmass	579.15074
type	http://www.w3.org/2002/07/owl#Class
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
has_exact_synonym	Doxorubicin hydrochloride
alternative term	Doxorubicin hydrochloride

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