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CHEBI:79699 - Temsirolimus

ChEBI IDCHEBI:79699
ChEBI NameTemsirolimus
Stars
Last Modified3 December 2019
DownloadsMolfile
FormulaC56H87NO16
Net Charge0
Average Mass1030.303
Monoisotopic Mass1029.60249
SMILES[H]C12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@]([H])([C@H](C)C[C@@H]1CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C1)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C2
InChIInChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1
InChIKeyCBPNZQVSJQDFBE-FUXHJELOSA-N
ChEBI Ontology
Outgoing Relation(s)
Temsirolimus (CHEBI:79699) is a macrolide lactam (CHEBI:145565)
Synonyms  Source
CCI 779KEGG COMPOUND
42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycinKEGG COMPOUND
toriselDrugCentral
temsorolimusDrugCentral
CCI-779DrugCentral
Manual XrefsDatabases
D06068KEGG DRUG
C15182KEGG COMPOUND
4161DrugCentral
HMDB0015632HMDB
Registry NumbersSources
CAS:162635-04-3KEGG COMPOUND