CHEBI:135876 - valrubicin

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ChEBI Name valrubicin
ChEBI ID CHEBI:135876
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formulae C34H36F3NO13
C34H36F3NO13
Net Charge 0
Average Mass 723.651
Monoisotopic Mass 723.21387
InChI InChI=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
InChIKey ZOCKGBMQLCSHFP-KQRAQHLDSA-N
SMILES O([C@H]1C[C@H](NC(C(F)(F)F)=O)[C@@H]([C@@H](O1)C)O)[C@@H]2C3=C(C(O)=C4C(=C3O)C(=O)C=5C(C4=O)=CC=CC5OC)C[C@](C2)(C(COC(CCCC)=O)=O)O
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 valrubicin (CHEBI:135876) is a anthracycline (CHEBI:48120)
valrubicin (CHEBI:135876) is a trifluoroacetamide (CHEBI:145723)
Synonyms Sources
AD-32 DrugCentral
N-Trifluoroacetyladriamycin 14-valerate DrugCentral
N-Trifluoroacetyldoxorubicin 14-valerate DrugCentral
valstar DrugCentral
Manual Xref Database
2805 DrugCentral
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Registry Number Type Source
56124-62-0 CAS Registry Number DrugCentral
Last Modified
20 December 2019