CHEBI:188884 - derquantel

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 derquantel
ChEBI ID CHEBI:188884
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H37N3O4
Net Charge 0
Average Mass 479.621
Monoisotopic Mass 479.27841
InChI InChI=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
InChIKey DYVLXWPZFQQUIU-WGNDVSEMSA-N
SMILES O[C@]1([C@@]23N(C[C@@]4(N(C2=O)C)[C@](C([C@@]5(C4)CNC6=C5C=CC=7OC(C=COC67)(C)C)(C)C)(C3)[H])CC1)C
Metabolite of Species Details
Phyllostachys violascens (NCBI:txid1903417) Found in stem (BTO:0001300). of strain Phyllostachys violascens cv. Viridisulcata See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
28529469 ChemSpider
D09399 KEGG DRUG
View more database links
Registry Number Type Source
187865-22-1 CAS Registry Number ChemIDplus