CHEBI:79699 - Temsirolimus

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Temsirolimus
ChEBI ID CHEBI:79699
Stars This entity has been manually annotated by a third party.
Supplier Information ChemicalBook:CB0506416, ChemicalBook:CB9667842, ChemicalBook:CB8117582, eMolecules:492467, ZINC000001700075
Download Molfile XML SDF
Formula C56H87NO16
Net Charge 0
Average Mass 1030.28710
Monoisotopic Mass 1029.60249
InChI InChI=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
InChIKey CBPNZQVSJQDFBE-FUXHJELOSA-N
SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO
ChEBI Ontology
Outgoing Temsirolimus (CHEBI:79699) is a macrolide lactam (CHEBI:145565)
Synonyms Sources
42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin KEGG COMPOUND
CCI 779 KEGG COMPOUND
CCI-779 DrugCentral
temsorolimus DrugCentral
torisel DrugCentral
Manual Xrefs Databases
4161 DrugCentral
C15182 KEGG COMPOUND
D06068 KEGG DRUG
HMDB0015632 HMDB
View more database links
Registry Number Type Source
162635-04-3 CAS Registry Number KEGG COMPOUND
Last Modified
03 December 2019