EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:135876 - valrubicin

ChEBI IDCHEBI:135876
ChEBI Namevalrubicin
Stars
Last Modified20 December 2019
DownloadsMolfile
FormulaC34H36F3NO13
Net Charge0
Average Mass723.650
Monoisotopic Mass723.21387
SMILESCCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1
InChIKeyZOCKGBMQLCSHFP-KQRAQHLDSA-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)
valrubicin (CHEBI:135876) is a anthracycline (CHEBI:48120)
valrubicin (CHEBI:135876) is a trifluoroacetamide (CHEBI:145723)
Synonyms  Source
AD-32DrugCentral
valstarDrugCentral
N-Trifluoroacetyladriamycin 14-valerateDrugCentral
N-Trifluoroacetyldoxorubicin 14-valerateDrugCentral
Manual XrefsDatabases
2805DrugCentral
Registry NumbersSources
CAS:56124-62-0DrugCentral