CHEBI:31171 - Aclarubicin hydrochloride

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ChEBI Name Aclarubicin hydrochloride
ChEBI ID CHEBI:31171
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formulae C42H53NO15.HCl
C42H54ClNO15
Net Charge 0
Average Mass 848.330
Monoisotopic Mass 847.318
InChI InChI=1S/C42H53NO15.ClH/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29;/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3;1H/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+;/m0./s1
InChIKey KUSMIBXCRZTVML-PCCPLWKKSA-N
SMILES [C@H]1(O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C[C@@H](O[C@H]3C)O[C@@H]4C5=C(C=6C(C=7C(=CC=CC7C(=O)C6C=C5[C@H]([C@@](O)(CC)C4)C(=O)OC)O)=O)O)N(C)C)C[C@@H]2O)CCC([C@H](C)O1)=O.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 Aclarubicin hydrochloride (CHEBI:31171) is a anthracycline (CHEBI:48120)
Synonym Source
Aclarubicin hydrochloride KEGG COMPOUND
Manual Xref Database
D01911 KEGG DRUG
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Registry Number Type Source
75443-99-1 CAS Registry Number KEGG COMPOUND
Last Modified
06 March 2017