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The Drug Ontology
Last uploaded:
November 15, 2024
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| Preferred Name | Temsirolimus | |
| Synonyms |
42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin temsorolimus CCI 779 CCI-779 torisel |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_79699 |
|
| alternative label |
42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin temsorolimus CCI 779 CCI-779 torisel
|
|
| charge |
0
|
|
| database_cross_reference |
KEGG:D06068 KEGG:C15182 Drug_Central:4161 HMDB:HMDB0015632 CAS:162635-04-3
|
|
| formula |
C56H87NO16
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin temsorolimus CCI 779 CCI-779 torisel
|
|
| has_RxCUI |
657797
|
|
| id |
CHEBI:79699
|
|
| in_subset | ||
| 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
|
|
| label |
Temsirolimus
|
|
| mass |
1030.28710
|
|
| monoisotopicmass |
1029.60249
|
|
| notation |
CHEBI:79699
|
|
| prefLabel |
Temsirolimus
|
|
| 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
|
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| subClassOf |
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