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CHEBI:183776 - Milbemycin A4 oxime

ChEBI IDCHEBI:183776
ChEBI NameMilbemycin A4 oxime
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H45NO7
Net Charge0
Average Mass555.712
Monoisotopic Mass555.31960
SMILES[H][C@@]12C[C@@]([H])(C/C=C(/C)C[C@@H](C)/C=C\C=C3CO[C@]4([H])/C(=N/O)C(C)=C[C@@]([H])(C(=O)O1)[C@]34O)O[C@@]1(CC[C@H](C)[C@@H](CC)O1)C2
InChIInChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7-,20-10-,23-9?,33-28+/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1
InChIKeyYCAZFHUABUMOIM-HKMRDFPOSA-N
Species of MetaboliteComponentSourceComments
Bombus terrestris (ncbitaxon:30195)
hemolymph (BTO:0000572) MetaboLights (MTBLS3637)
hindgut (BTO:0000510) MetaboLights (MTBLS3637)
brain (BTO:0000142) MetaboLights (MTBLS3637)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
Milbemycin A4 oxime (CHEBI:183776) is a milbemycin (CHEBI:50345)
IUPAC Names 
(1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,20R,21E,24S)-6'-ethyl-24-hydroxy-21-hydroxyimino-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
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-ethyl-24-hydroxy-21-hydroxyimino-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 XrefsDatabases
9881420ChemSpider