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CHEBI:188884 - derquantel

ChEBI IDCHEBI:188884
ChEBI Namederquantel
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H37N3O4
Net Charge0
Average Mass479.621
Monoisotopic Mass479.27841
SMILES[H][C@@]12C[C@@]34C(=O)N(C)[C@@]1(CN3CC[C@@]4(C)O)C[C@@]1(CNc3c1ccc1c3OC=CC(C)(C)O1)C2(C)C
InChIInChI=1S/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/t19-,25+,26-,27+,28-/m0/s1
InChIKeyDYVLXWPZFQQUIU-WGNDVSEMSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
ChEBI Ontology
Outgoing Relation(s)
derquantel (CHEBI:188884) is a azaspiro compound (CHEBI:35624)
IUPAC Name 
(1S,6R,7R,9S,11R)-6-hydroxy-4',4',6,10,10,13-hexamethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,8'-9,10-dihydro-[1,4]dioxepino[2,3-g]indole]-14-one
Manual XrefsDatabases
28529469ChemSpider
D09399KEGG DRUG
Registry NumbersSources
CAS:187865-22-1ChemIDplus