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CHEBI:31171 - Aclarubicin hydrochloride

ChEBI IDCHEBI:31171
ChEBI NameAclarubicin hydrochloride
Stars
Last Modified6 March 2017
DownloadsMolfile
FormulaC42H53NO15.HCl
Net Charge0
Average Mass848.339
Monoisotopic Mass847.31820
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC.Cl
InChIInChI=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
InChIKeyKUSMIBXCRZTVML-PCCPLWKKSA-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)
Aclarubicin hydrochloride (CHEBI:31171) is a anthracycline (CHEBI:48120)
Synonym  Source
Aclarubicin hydrochlorideKEGG COMPOUND
Manual XrefsDatabases
D01911KEGG DRUG
Registry NumbersSources
CAS:75443-99-1KEGG COMPOUND