EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:192564 - Milbemycin A3 oxime

ChEBI IDCHEBI:192564
ChEBI NameMilbemycin A3 oxime
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H43NO7
Net Charge0
Average Mass541.685
Monoisotopic Mass541.30395
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](C)O1)C2
InChIInChI=1S/C31H43NO7/c1-18-7-6-8-23-17-36-28-27(32-35)21(4)14-26(31(23,28)34)29(33)37-25-15-24(10-9-19(2)13-18)39-30(16-25)12-11-20(3)22(5)38-30/h6-9,14,18,20,22,24-26,28,34-35H,10-13,15-17H2,1-5H3/b7-6-,19-9-,23-8?,32-27+/t18-,20-,22+,24+,25-,26-,28+,30-,31+/m0/s1
InChIKeyVDBGCWFGLMXRIK-JBEIMBMYSA-N
Species of MetaboliteComponentSourceComments
Valsa sordida (ncbitaxon:252740) Whole Organism (NCIT:C13413) MetaboLights (MTBLS4463)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
Milbemycin A3 oxime (CHEBI:192564) is a milbemycin (CHEBI:50345)
IUPAC Names 
(1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,20R,21E,24S)-24-hydroxy-21-hydroxyimino-5',6',11,13,22-pentamethylspiro[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,24S)-24-hydroxy-21-hydroxyimino-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Manual XrefsDatabases
34983552ChemSpider