CHEBI:177562 - Selamectin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Selamectin
ChEBI ID CHEBI:177562
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H63NO11
Net Charge 0
Average Mass 769.973
Monoisotopic Mass 769.44011
InChI InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1
InChIKey AFJYYKSVHJGXSN-XHKIUTQPSA-N
SMILES O1[C@](C2CCCCC2)([C@H](CC[C@@]13O[C@]4(C[C@](OC(=O)[C@]5([C@@]6(O)[C@](OCC6=CC=C[C@@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)C(=CC4)C)C)(/C(=N\O)/C(=C5)C)[H])[H])(C3)[H])[H])C)[H]
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
(via milbemycin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Selamectin (CHEBI:177562) is a milbemycin (CHEBI:50345)
IUPAC Name
(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Manual Xrefs Databases
16738655 ChemSpider
D05813 KEGG DRUG
DB11459 KEGG DRUG
View more database links
Registry Number Type Source
165108-07-6 CAS Registry Number ChemIDplus